(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C134H149Cl2F8N11O9 — CID 158949244

IUPAC(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(OC3CCCC3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCC[C@@H]2C)cc1
InChIInChI=1S/C36H45N3O2.C34H37F4N3O2.C33H34F4N2O3.C31H33Cl2N3O2/c1-25-11-6-7-15-31(25)35(41)39-22-10-16-32(34(40)37-30-14-8-13-29(23-30)36(3,4)5)33(39)28-19-17-27(18-20-28)24-38-21-9-12-26(38)2;1-20-12-15-25(19-27(20)34(36,37)38)40-32(42)26-9-6-18-41(33(43)30-22(3)8-4-10-28(30)35)31(26)23-13-16-24(17-14-23)39-29-11-5-7-21(29)2;1-20-12-15-23(19-27(20)33(35,36)37)38-31(40)26-10-6-18-39(32(41)29-21(2)7-5-11-28(29)34)30(26)22-13-16-25(17-14-22)42-24-8-3-4-9-24;1-20-12-15-24(19-28(20)33)35-30(37)26-10-6-18-36(31(38)25-9-4-5-11-27(25)32)29(26)21-13-16-23(17-14-21)34-22-7-2-3-8-22/h6-8,11,13-15,17-20,23,26,32-33H,9-10,12,16,21-22,24H2,1-5H3,(H,37,40);4,8,10,12-17,19,21,26,29,31,39H,5-7,9,11,18H2,1-3H3,(H,40,42);5,7,11-17,19,24,26,30H,3-4,6,8-10,18H2,1-2H3,(H,38,40);4-5,9,11-17,19,22,26,29,34H,2-3,6-8,10,18H2,1H3,(H,35,37)/t26-,32-,33-;21?,26-,29?,31?;26-,30-;26-,29?/m0000/s1
InChIKeyJLFGFEMBNGDOQF-XUOOZLFGSA-N
MW2280.62 g/mol
LogP31.71
Rot. Bonds24

About (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 158949244) has the molecular formula C134H149Cl2F8N11O9 and a molecular weight of 2280.62 g/mol. Its IUPAC name is (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID158949244
Molecular FormulaC134H149Cl2F8N11O9
Molecular Weight2280.62 g/mol
Exact Mass2278.08
IUPAC Name(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(OC3CCCC3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCC[C@@H]2C)cc1
InChIInChI=1S/C36H45N3O2.C34H37F4N3O2.C33H34F4N2O3.C31H33Cl2N3O2/c1-25-11-6-7-15-31(25)35(41)39-22-10-16-32(34(40)37-30-14-8-13-29(23-30)36(3,4)5)33(39)28-19-17-27(18-20-28)24-38-21-9-12-26(38)2;1-20-12-15-25(19-27(20)34(36,37)38)40-32(42)26-9-6-18-41(33(43)30-22(3)8-4-10-28(30)35)31(26)23-13-16-24(17-14-23)39-29-11-5-7-21(29)2;1-20-12-15-23(19-27(20)33(35,36)37)38-31(40)26-10-6-18-39(32(41)29-21(2)7-5-11-28(29)34)30(26)22-13-16-25(17-14-22)42-24-8-3-4-9-24;1-20-12-15-24(19-28(20)33)35-30(37)26-10-6-18-36(31(38)25-9-4-5-11-27(25)32)29(26)21-13-16-23(17-14-21)34-22-7-2-3-8-22/h6-8,11,13-15,17-20,23,26,32-33H,9-10,12,16,21-22,24H2,1-5H3,(H,37,40);4,8,10,12-17,19,21,26,29,31,39H,5-7,9,11,18H2,1-3H3,(H,40,42);5,7,11-17,19,24,26,30H,3-4,6,8-10,18H2,1-2H3,(H,38,40);4-5,9,11-17,19,22,26,29,34H,2-3,6-8,10,18H2,1H3,(H,35,37)/t26-,32-,33-;21?,26-,29?,31?;26-,30-;26-,29?/m0000/s1
InChIKeyJLFGFEMBNGDOQF-XUOOZLFGSA-N
XLogP31.71
TPSA234.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002280.62
LogP ≤ 531.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 158949244) is (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3C)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(OC3CCCC3)cc2)cc1C(F)(F)F.Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3Cl)C2c2ccc(NC3CCCC3)cc2)cc1Cl.Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1c1ccc(CN2CCC[C@@H]2C)cc1.
What is the InChIKey of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is JLFGFEMBNGDOQF-XUOOZLFGSA-N. The full InChI is InChI=1S/C36H45N3O2.C34H37F4N3O2.C33H34F4N2O3.C31H33Cl2N3O2/c1-25-11-6-7-15-31(25)35(41)39-22-10-16-32(34(40)37-30-14-8-13-29(23-30)36(3,4)5)33(39)28-19-17-27(18-20-28)24-38-21-9-12-26(38)2;1-20-12-15-25(19-27(20)34(36,37)38)40-32(42)26-9-6-18-41(33(43)30-22(3)8-4-10-28(30)35)31(26)23-13-16-24(17-14-23)39-29-11-5-7-21(29)2;1-20-12-15-23(19-27(20)33(35,36)37)38-31(40)26-10-6-18-39(32(41)29-21(2)7-5-11-28(29)34)30(26)22-13-16-25(17-14-22)42-24-8-3-4-9-24;1-20-12-15-24(19-28(20)33)35-30(37)26-10-6-18-36(31(38)25-9-4-5-11-27(25)32)29(26)21-13-16-23(17-14-21)34-22-7-2-3-8-22/h6-8,11,13-15,17-20,23,26,32-33H,9-10,12,16,21-22,24H2,1-5H3,(H,37,40);4,8,10,12-17,19,21,26,29,31,39H,5-7,9,11,18H2,1-3H3,(H,40,42);5,7,11-17,19,24,26,30H,3-4,6,8-10,18H2,1-2H3,(H,38,40);4-5,9,11-17,19,22,26,29,34H,2-3,6-8,10,18H2,1H3,(H,35,37)/t26-,32-,33-;21?,26-,29?,31?;26-,30-;26-,29?/m0000/s1.
What are the key properties of (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 2280.62 g/mol, XLogP of 31.71, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-chlorobenzoyl)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylcyclopentyl)amino]phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 158949244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).