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

C34H34Cl2F2N4O2 — CID 56603305

IUPAC(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)C(C)N2Cc2cccc(C)c2)CC1
InChIInChI=1S/C34H34Cl2F2N4O2/c1-20-6-4-7-23(16-20)18-42-21(2)34(19-39,27-11-10-24(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42)33(44)40-25-12-14-41(15-13-25)22(3)43/h4-11,16-17,21,25,30,32H,12-15,18H2,1-3H3,(H,40,44)/t21?,30-,32+,34+/m0/s1
InChIKeyLJUSAUZUAYDTHC-RFTLCRCRSA-N
MW639.57 g/mol
LogP6.53
Rot. Bonds6

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

(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56603305) has the molecular formula C34H34Cl2F2N4O2 and a molecular weight of 639.57 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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID56603305
Molecular FormulaC34H34Cl2F2N4O2
Molecular Weight639.57 g/mol
Exact Mass638.20
IUPAC Name(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)C(C)N2Cc2cccc(C)c2)CC1
InChIInChI=1S/C34H34Cl2F2N4O2/c1-20-6-4-7-23(16-20)18-42-21(2)34(19-39,27-11-10-24(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42)33(44)40-25-12-14-41(15-13-25)22(3)43/h4-11,16-17,21,25,30,32H,12-15,18H2,1-3H3,(H,40,44)/t21?,30-,32+,34+/m0/s1
InChIKeyLJUSAUZUAYDTHC-RFTLCRCRSA-N
XLogP6.53
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56603305) is (2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC(NC(=O)[C@H]2[C@H](c3cccc(Cl)c3F)[C@@](C#N)(c3ccc(Cl)cc3F)C(C)N2Cc2cccc(C)c2)CC1.
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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LJUSAUZUAYDTHC-RFTLCRCRSA-N. The full InChI is InChI=1S/C34H34Cl2F2N4O2/c1-20-6-4-7-23(16-20)18-42-21(2)34(19-39,27-11-10-24(35)17-29(27)37)30(26-8-5-9-28(36)31(26)38)32(42)33(44)40-25-12-14-41(15-13-25)22(3)43/h4-11,16-17,21,25,30,32H,12-15,18H2,1-3H3,(H,40,44)/t21?,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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2R,3S,4R)-N-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 639.57 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-5-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56603305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).