tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde

C139H152F43N27O21S5 — CID 167645098

IUPACtert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde
SMILESCN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C(=O)OC(C)(C)C)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)NCC1=O.CN1CC(C(=O)O)N(C(=O)OC(C)(C)C)CC1=O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=CC(F)(F)F.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C30H35F8N5O5S.2C26H26F8N6O3S.C25H27F8N5O3S.C11H18N2O5.C7H9F2N.C6H6F5NS.C6H4FNO.C2HF3O/c1-29(2,3)48-28(47)42-17-24(44)41(4)16-23(42)27(46)43(21-5-7-22(8-6-21)49(34,35,36,37)38)25(18-13-19(31)15-39-14-18)26(45)40-20-9-11-30(32,33)12-10-20;2*1-38-13-21(39(15-35)14-22(38)41)25(43)40(19-2-4-20(5-3-19)44(30,31,32,33)34)23(16-10-17(27)12-36-11-16)24(42)37-18-6-8-26(28,29)9-7-18;1-37-14-20(35-13-21(37)39)24(41)38(18-2-4-19(5-3-18)42(29,30,31,32)33)22(15-10-16(26)12-34-11-15)23(40)36-17-6-8-25(27,28)9-7-17;1-11(2,3)18-10(17)13-6-8(14)12(4)5-7(13)9(15)16;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;3-2(4,5)1-6/h5-8,13-15,20,23,25H,9-12,16-17H2,1-4H3,(H,40,45);2*2-5,10-12,18,21,23H,6-9,13-14H2,1H3,(H,37,42);2-5,10-12,17,20,22,35H,6-9,13-14H2,1H3,(H,36,40);7H,5-6H2,1-4H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H;1H
InChIKeyPTDRGDRSVHNNPR-UHFFFAOYSA-N
MW3514.16 g/mol
LogP30.68
Rot. Bonds31

About tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde

tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde (PubChem CID 167645098) has the molecular formula C139H152F43N27O21S5 and a molecular weight of 3514.16 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde
PubChem CID167645098
Molecular FormulaC139H152F43N27O21S5
Molecular Weight3514.16 g/mol
Exact Mass3511.96
IUPAC Nametert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde
SMILESCN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C(=O)OC(C)(C)C)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)NCC1=O.CN1CC(C(=O)O)N(C(=O)OC(C)(C)C)CC1=O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=CC(F)(F)F.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1
InChIInChI=1S/C30H35F8N5O5S.2C26H26F8N6O3S.C25H27F8N5O3S.C11H18N2O5.C7H9F2N.C6H6F5NS.C6H4FNO.C2HF3O/c1-29(2,3)48-28(47)42-17-24(44)41(4)16-23(42)27(46)43(21-5-7-22(8-6-21)49(34,35,36,37)38)25(18-13-19(31)15-39-14-18)26(45)40-20-9-11-30(32,33)12-10-20;2*1-38-13-21(39(15-35)14-22(38)41)25(43)40(19-2-4-20(5-3-19)44(30,31,32,33)34)23(16-10-17(27)12-36-11-16)24(42)37-18-6-8-26(28,29)9-7-18;1-37-14-20(35-13-21(37)39)24(41)38(18-2-4-19(5-3-18)42(29,30,31,32)33)22(15-10-16(26)12-34-11-15)23(40)36-17-6-8-25(27,28)9-7-17;1-11(2,3)18-10(17)13-6-8(14)12(4)5-7(13)9(15)16;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;3-2(4,5)1-6/h5-8,13-15,20,23,25H,9-12,16-17H2,1-4H3,(H,40,45);2*2-5,10-12,18,21,23H,6-9,13-14H2,1H3,(H,37,42);2-5,10-12,17,20,22,35H,6-9,13-14H2,1H3,(H,36,40);7H,5-6H2,1-4H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H;1H
InChIKeyPTDRGDRSVHNNPR-UHFFFAOYSA-N
XLogP30.68
TPSA590.63 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003514.16
LogP ≤ 530.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde (CID 167645098) is tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde is CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C(=O)OC(C)(C)C)CC1=O.CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)NCC1=O.CN1CC(C(=O)O)N(C(=O)OC(C)(C)C)CC1=O.Nc1ccc(S(F)(F)(F)(F)F)cc1.O=CC(F)(F)F.O=Cc1cncc(F)c1.[C-]#[N+]C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde?
The InChIKey is PTDRGDRSVHNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F8N5O5S.2C26H26F8N6O3S.C25H27F8N5O3S.C11H18N2O5.C7H9F2N.C6H6F5NS.C6H4FNO.C2HF3O/c1-29(2,3)48-28(47)42-17-24(44)41(4)16-23(42)27(46)43(21-5-7-22(8-6-21)49(34,35,36,37)38)25(18-13-19(31)15-39-14-18)26(45)40-20-9-11-30(32,33)12-10-20;2*1-38-13-21(39(15-35)14-22(38)41)25(43)40(19-2-4-20(5-3-19)44(30,31,32,33)34)23(16-10-17(27)12-36-11-16)24(42)37-18-6-8-26(28,29)9-7-18;1-37-14-20(35-13-21(37)39)24(41)38(18-2-4-19(5-3-18)42(29,30,31,32)33)22(15-10-16(26)12-34-11-15)23(40)36-17-6-8-25(27,28)9-7-17;1-11(2,3)18-10(17)13-6-8(14)12(4)5-7(13)9(15)16;1-10-6-2-4-7(8,9)5-3-6;7-13(8,9,10,11)6-3-1-5(12)2-4-6;7-6-1-5(4-9)2-8-3-6;3-2(4,5)1-6/h5-8,13-15,20,23,25H,9-12,16-17H2,1-4H3,(H,40,45);2*2-5,10-12,18,21,23H,6-9,13-14H2,1H3,(H,37,42);2-5,10-12,17,20,22,35H,6-9,13-14H2,1H3,(H,36,40);7H,5-6H2,1-4H3,(H,15,16);6H,2-5H2;1-4H,12H2;1-4H;1H.
What are the key properties of tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde?
tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde has a molecular weight of 3514.16 g/mol, XLogP of 30.68, 31 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-4-methyl-5-oxopiperazine-1-carboxylate;bis(1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide);N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide;1,1-difluoro-4-isocyanocyclohexane;5-fluoropyridine-3-carbaldehyde;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid;4-(pentafluoro-λ6-sulfanyl)aniline;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167645098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).