(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide

C34H34Cl2F2N4O3 — CID 56603470

IUPAC(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C34H34Cl2F2N4O3/c1-20-34(19-39,27-11-10-23(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42(20)18-22-6-4-7-25(16-22)45-3)33(44)40-24-12-14-41(15-13-24)21(2)43/h4-11,16-17,20,24,30,32H,12-15,18H2,1-3H3,(H,40,44)/t20?,30-,32+,34+/m0/s1
InChIKeyGSOJNOLXOPWLAU-LQDXTFSMSA-N
MW655.57 g/mol
LogP6.23
Rot. Bonds7

About (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide

(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 56603470) has the molecular formula C34H34Cl2F2N4O3 and a molecular weight of 655.57 g/mol. Its IUPAC name is (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID56603470
Molecular FormulaC34H34Cl2F2N4O3
Molecular Weight655.57 g/mol
Exact Mass654.20
IUPAC Name(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C34H34Cl2F2N4O3/c1-20-34(19-39,27-11-10-23(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42(20)18-22-6-4-7-25(16-22)45-3)33(44)40-24-12-14-41(15-13-24)21(2)43/h4-11,16-17,20,24,30,32H,12-15,18H2,1-3H3,(H,40,44)/t20?,30-,32+,34+/m0/s1
InChIKeyGSOJNOLXOPWLAU-LQDXTFSMSA-N
XLogP6.23
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.57
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4-(1-((3-fluoro-4-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443035
(4-(1-((3-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443020
(4-(1-((2-fluoro-4-methoxybenzylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-4-(4-chlorophenyl)-1-isopropylpyrrolidin-3-yl)methanone
CID 44443033
Rac-4-({[(2r,3s,4r,5s)-4-(4-chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-methyl)-2-methoxy-benzoic acid methyl ester
CID 53357092
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
CID 56603240
tert-butyl 4-[[(2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 58046968
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
CID 59249366
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-fluoro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 66688065
Methyl 4-[[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-methoxybenzoate
CID 67378490
N-[(2R)-1-[(4R)-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-[3-(trifluoromethoxy)phenyl]benzamide
CID 68100005
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxamide
CID 68266421
methyl 4-[[[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-methoxybenzoate
CID 68266580

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide (CID 56603470) is (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide is COc1cccc(CN2C(C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NC2CCN(C(C)=O)CC2)c1.
What is the InChIKey of (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is GSOJNOLXOPWLAU-LQDXTFSMSA-N. The full InChI is InChI=1S/C34H34Cl2F2N4O3/c1-20-34(19-39,27-11-10-23(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42(20)18-22-6-4-7-25(16-22)45-3)33(44)40-24-12-14-41(15-13-24)21(2)43/h4-11,16-17,20,24,30,32H,12-15,18H2,1-3H3,(H,40,44)/t20?,30-,32+,34+/m0/s1.
What are the key properties of (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide?
(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 655.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-[(3-methoxyphenyl)methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).