(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C30H29Cl2F3N4O — CID 59369778

IUPAC(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(F)(F)F)nc2)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2F3N4O/c1-28(2,3)14-24-29(17-36,20-8-10-21(31)11-9-20)25(19-5-4-6-22(32)13-19)26(39-24)27(40)38-16-18-7-12-23(37-15-18)30(33,34)35/h4-13,15,24-26,39H,14,16H2,1-3H3,(H,38,40)/t24-,25-,26+,29-/m0/s1
InChIKeyGOGKBGJTZZFFRH-QNVWVOQGSA-N
MW589.49 g/mol
LogP7.05
Rot. Bonds6

About (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 59369778) has the molecular formula C30H29Cl2F3N4O and a molecular weight of 589.49 g/mol. Its IUPAC name is (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID59369778
Molecular FormulaC30H29Cl2F3N4O
Molecular Weight589.49 g/mol
Exact Mass588.17
IUPAC Name(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(F)(F)F)nc2)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C30H29Cl2F3N4O/c1-28(2,3)14-24-29(17-36,20-8-10-21(31)11-9-20)25(19-5-4-6-22(32)13-19)26(39-24)27(40)38-16-18-7-12-23(37-15-18)30(33,34)35/h4-13,15,24-26,39H,14,16H2,1-3H3,(H,38,40)/t24-,25-,26+,29-/m0/s1
InChIKeyGOGKBGJTZZFFRH-QNVWVOQGSA-N
XLogP7.05
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 142585337
CID 142585337
4-chloro-3-fluoro-2-[1-[(10R,14S)-4-fluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
CID 90060526
4-chloro-2-[1-[(10R,14S)-3,4-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile
CID 90060604
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((pyridin-2-ylmethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442977
((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)(4-(1-((2-(pyridin-2-yl)ethylamino)methyl)cyclohexyl)piperazin-1-yl)methanone
CID 44442989
(2S,3S)-2-amino-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-3-(4-phenylphenyl)butanamide
CID 57399388
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[[2-(3,5-dichlorophenyl)acetyl]amino]-3-pyridin-2-ylpropanamide
CID 118711634
2-pyridylmethyl-Pyr-N(Ph(3-F))Phg(2-Cl)-Unk
CID 89699953
4-chloro-3-fluoro-2-[1-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]benzonitrile
CID 90060478
4-chloro-2-[1-[(10R,14S)-3,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile
CID 90060555
4-chloro-2-[1-[(10R,14S)-4,5-difluoro-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]-6-oxo-2,3-dihydropyridin-4-yl]-3-fluorobenzonitrile
CID 90060566
6-[bis(4-chlorophenyl)methyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 124037216

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 59369778) is (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(F)(F)F)nc2)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GOGKBGJTZZFFRH-QNVWVOQGSA-N. The full InChI is InChI=1S/C30H29Cl2F3N4O/c1-28(2,3)14-24-29(17-36,20-8-10-21(31)11-9-20)25(19-5-4-6-22(32)13-19)26(39-24)27(40)38-16-18-7-12-23(37-15-18)30(33,34)35/h4-13,15,24-26,39H,14,16H2,1-3H3,(H,38,40)/t24-,25-,26+,29-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 589.49 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).