acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C159H177Cl5F22N20O33S2 — CID 158894361

IUPACacetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC#N.CCO.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.COC(=O)C1CCNCC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2N)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2NS(C)(=O)=O)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.CS(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)CC1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H29ClF3N3O5S.C25H27ClF3N3O5S.C25H25ClF3N3O5.C25H27ClF3N3O3.C15H17F3N2O4.C13H13F3N2O4.C12H14ClNO2.C7H3F4NO2.C7H13NO2.C2H3N.C2H6O/c1-38-25(35)23-10-9-21(18-5-3-4-6-19(18)27)33(23)24(34)16-11-13-32(14-12-16)22-8-7-17(26(28,29)30)15-20(22)31-39(2,36)37;1-38(36,37)30-19-14-16(25(27,28)29)6-7-21(19)31-12-10-15(11-13-31)23(33)32-20(8-9-22(32)24(34)35)17-4-2-3-5-18(17)26;1-37-24(34)21-9-8-19(17-4-2-3-5-18(17)26)31(21)23(33)15-10-12-30(13-11-15)20-7-6-16(25(27,28)29)14-22(20)32(35)36;1-35-24(34)22-9-8-20(17-4-2-3-5-18(17)26)32(22)23(33)15-10-12-31(13-11-15)21-7-6-16(14-19(21)30)25(27,28)29;1-2-24-14(21)10-5-7-19(8-6-10)12-4-3-11(15(16,17)18)9-13(12)20(22)23;14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20;1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-10-7(9)6-2-4-8-5-3-6;2*1-2-3/h3-8,15-16,21,23,31H,9-14H2,1-2H3;2-7,14-15,20,22,30H,8-13H2,1H3,(H,34,35);2-7,14-15,19,21H,8-13H2,1H3;2-7,14-15,20,22H,8-13,30H2,1H3;3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,19,20);2-5,10-11,14H,6-7H2,1H3;1-3H;6,8H,2-5H2,1H3;1H3;3H,2H2,1H3/t21-,23+;20-,22+;19-,21+;20-,22+;;;10-,11+;;;;/m1111..1..../s1
InChIKeyJEQLDWDEAXLQPU-POPGLSNZSA-N
MW3555.63 g/mol
LogP32.12
Rot. Bonds32

About acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 158894361) has the molecular formula C159H177Cl5F22N20O33S2 and a molecular weight of 3555.63 g/mol. Its IUPAC name is acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nameacetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID158894361
Molecular FormulaC159H177Cl5F22N20O33S2
Molecular Weight3555.63 g/mol
Exact Mass3551.03
IUPAC Nameacetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC#N.CCO.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.COC(=O)C1CCNCC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2N)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2NS(C)(=O)=O)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.CS(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)CC1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C26H29ClF3N3O5S.C25H27ClF3N3O5S.C25H25ClF3N3O5.C25H27ClF3N3O3.C15H17F3N2O4.C13H13F3N2O4.C12H14ClNO2.C7H3F4NO2.C7H13NO2.C2H3N.C2H6O/c1-38-25(35)23-10-9-21(18-5-3-4-6-19(18)27)33(23)24(34)16-11-13-32(14-12-16)22-8-7-17(26(28,29)30)15-20(22)31-39(2,36)37;1-38(36,37)30-19-14-16(25(27,28)29)6-7-21(19)31-12-10-15(11-13-31)23(33)32-20(8-9-22(32)24(34)35)17-4-2-3-5-18(17)26;1-37-24(34)21-9-8-19(17-4-2-3-5-18(17)26)31(21)23(33)15-10-12-30(13-11-15)20-7-6-16(25(27,28)29)14-22(20)32(35)36;1-35-24(34)22-9-8-20(17-4-2-3-5-18(17)26)32(22)23(33)15-10-12-31(13-11-15)21-7-6-16(14-19(21)30)25(27,28)29;1-2-24-14(21)10-5-7-19(8-6-10)12-4-3-11(15(16,17)18)9-13(12)20(22)23;14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20;1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-10-7(9)6-2-4-8-5-3-6;2*1-2-3/h3-8,15-16,21,23,31H,9-14H2,1-2H3;2-7,14-15,20,22,30H,8-13H2,1H3,(H,34,35);2-7,14-15,19,21H,8-13H2,1H3;2-7,14-15,20,22H,8-13,30H2,1H3;3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,19,20);2-5,10-11,14H,6-7H2,1H3;1-3H;6,8H,2-5H2,1H3;1H3;3H,2H2,1H3/t21-,23+;20-,22+;19-,21+;20-,22+;;;10-,11+;;;;/m1111..1..../s1
InChIKeyJEQLDWDEAXLQPU-POPGLSNZSA-N
XLogP32.12
TPSA692.08 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds32
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003555.63
LogP ≤ 532.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 158894361) is acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC#N.CCO.CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.COC(=O)C1CCNCC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2N)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2NS(C)(=O)=O)CC1.COC(=O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.CS(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCC(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)CC1.O=C(O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is JEQLDWDEAXLQPU-POPGLSNZSA-N. The full InChI is InChI=1S/C26H29ClF3N3O5S.C25H27ClF3N3O5S.C25H25ClF3N3O5.C25H27ClF3N3O3.C15H17F3N2O4.C13H13F3N2O4.C12H14ClNO2.C7H3F4NO2.C7H13NO2.C2H3N.C2H6O/c1-38-25(35)23-10-9-21(18-5-3-4-6-19(18)27)33(23)24(34)16-11-13-32(14-12-16)22-8-7-17(26(28,29)30)15-20(22)31-39(2,36)37;1-38(36,37)30-19-14-16(25(27,28)29)6-7-21(19)31-12-10-15(11-13-31)23(33)32-20(8-9-22(32)24(34)35)17-4-2-3-5-18(17)26;1-37-24(34)21-9-8-19(17-4-2-3-5-18(17)26)31(21)23(33)15-10-12-30(13-11-15)20-7-6-16(25(27,28)29)14-22(20)32(35)36;1-35-24(34)22-9-8-20(17-4-2-3-5-18(17)26)32(22)23(33)15-10-12-31(13-11-15)21-7-6-16(14-19(21)30)25(27,28)29;1-2-24-14(21)10-5-7-19(8-6-10)12-4-3-11(15(16,17)18)9-13(12)20(22)23;14-13(15,16)9-1-2-10(11(7-9)18(21)22)17-5-3-8(4-6-17)12(19)20;1-16-12(15)11-7-6-10(14-11)8-4-2-3-5-9(8)13;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14;1-10-7(9)6-2-4-8-5-3-6;2*1-2-3/h3-8,15-16,21,23,31H,9-14H2,1-2H3;2-7,14-15,20,22,30H,8-13H2,1H3,(H,34,35);2-7,14-15,19,21H,8-13H2,1H3;2-7,14-15,20,22H,8-13,30H2,1H3;3-4,9-10H,2,5-8H2,1H3;1-2,7-8H,3-6H2,(H,19,20);2-5,10-11,14H,6-7H2,1H3;1-3H;6,8H,2-5H2,1H3;1H3;3H,2H2,1H3/t21-,23+;20-,22+;19-,21+;20-,22+;;;10-,11+;;;;/m1111..1..../s1.
What are the key properties of acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 3555.63 g/mol, XLogP of 32.12, 32 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid;ethanol;ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;methyl (2S,5R)-1-[1-[2-amino-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-(methanesulfonamido)-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate;methyl (2S,5R)-5-(2-chlorophenyl)pyrrolidine-2-carboxylate;methyl piperidine-4-carboxylate;1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158894361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).