1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

C86H90Cl2F4N12O14 — CID 158207720

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C53H62F2N8O10.C33H28Cl2F2N4O4/c1-52(2,3)72-50(66)59-24-10-14-43(59)48(64)56-39-18-16-34(28-45(39)62(68)69)41-20-21-42(61(41)36-30-37(54)47(38(55)31-36)58-26-22-33(23-27-58)32-12-8-7-9-13-32)35-17-19-40(46(29-35)63(70)71)57-49(65)44-15-11-25-60(44)51(67)73-53(4,5)6;34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h7-9,12-13,16-19,28-31,33,41-44H,10-11,14-15,20-27H2,1-6H3,(H,56,64)(H,57,65);1-9,16-19,21,29-30H,10-15H2/t41-,42-,43+,44+;29-,30-/m11/s1
InChIKeyGBRSEEOAARZKDR-QSECAXARSA-N
MW1662.63 g/mol
LogP20.48
Rot. Bonds18

About 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 158207720) has the molecular formula C86H90Cl2F4N12O14 and a molecular weight of 1662.63 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID158207720
Molecular FormulaC86H90Cl2F4N12O14
Molecular Weight1662.63 g/mol
Exact Mass1660.60
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C53H62F2N8O10.C33H28Cl2F2N4O4/c1-52(2,3)72-50(66)59-24-10-14-43(59)48(64)56-39-18-16-34(28-45(39)62(68)69)41-20-21-42(61(41)36-30-37(54)47(38(55)31-36)58-26-22-33(23-27-58)32-12-8-7-9-13-32)35-17-19-40(46(29-35)63(70)71)57-49(65)44-15-11-25-60(44)51(67)73-53(4,5)6;34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h7-9,12-13,16-19,28-31,33,41-44H,10-11,14-15,20-27H2,1-6H3,(H,56,64)(H,57,65);1-9,16-19,21,29-30H,10-15H2/t41-,42-,43+,44+;29-,30-/m11/s1
InChIKeyGBRSEEOAARZKDR-QSECAXARSA-N
XLogP20.48
TPSA302.80 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.63
LogP ≤ 520.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[2-amino-4-[(2R,5R)-5-[3-amino-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58031888
tert-butyl (2S)-2-[[4-[(2R,5R)-5-[3-(methylideneamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-oxidoamino]phenyl]-1-[4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163599831
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine
CID 123790861
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
CID 87082568
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
CID 123325148
tert-butyl 2-[[4-[5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76708767
tert-butyl (2S)-2-[N-[4-[1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-2-methylphenyl]-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
CID 126707492
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine
CID 123958240
4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
CID 87083025
6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane
CID 123508131
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
CID 87082694
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-1-(3-fluoro-4-morpholin-4-ylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87501976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 158207720) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GBRSEEOAARZKDR-QSECAXARSA-N. The full InChI is InChI=1S/C53H62F2N8O10.C33H28Cl2F2N4O4/c1-52(2,3)72-50(66)59-24-10-14-43(59)48(64)56-39-18-16-34(28-45(39)62(68)69)41-20-21-42(61(41)36-30-37(54)47(38(55)31-36)58-26-22-33(23-27-58)32-12-8-7-9-13-32)35-17-19-40(46(29-35)63(70)71)57-49(65)44-15-11-25-60(44)51(67)73-53(4,5)6;34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h7-9,12-13,16-19,28-31,33,41-44H,10-11,14-15,20-27H2,1-6H3,(H,56,64)(H,57,65);1-9,16-19,21,29-30H,10-15H2/t41-,42-,43+,44+;29-,30-/m11/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate?
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1662.63 g/mol, XLogP of 20.48, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158207720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).