(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide

C31H29Cl2F2N3O4 — CID 56603241

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1
InChIInChI=1S/C31H29Cl2F2N3O4/c1-17-5-3-6-19(13-17)30(42)38-18(2)31(16-36,23-10-9-20(32)14-25(23)34)26(22-7-4-8-24(33)27(22)35)28(38)29(41)37-12-11-21(40)15-39/h3-10,13-14,18,21,26,28,39-40H,11-12,15H2,1-2H3,(H,37,41)/t18-,21?,26-,28+,31+/m0/s1
InChIKeyKXPCGBHPUDRPTN-ZGMASRKUSA-N
MW616.49 g/mol
LogP4.90
Rot. Bonds8

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56603241) has the molecular formula C31H29Cl2F2N3O4 and a molecular weight of 616.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID56603241
Molecular FormulaC31H29Cl2F2N3O4
Molecular Weight616.49 g/mol
Exact Mass615.15
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1
InChIInChI=1S/C31H29Cl2F2N3O4/c1-17-5-3-6-19(13-17)30(42)38-18(2)31(16-36,23-10-9-20(32)14-25(23)34)26(22-7-4-8-24(33)27(22)35)28(38)29(41)37-12-11-21(40)15-39/h3-10,13-14,18,21,26,28,39-40H,11-12,15H2,1-2H3,(H,37,41)/t18-,21?,26-,28+,31+/m0/s1
InChIKeyKXPCGBHPUDRPTN-ZGMASRKUSA-N
XLogP4.90
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide (CID 56603241) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide is Cc1cccc(C(=O)N2[C@@H](C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2C(=O)NCCC(O)CO)c1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is KXPCGBHPUDRPTN-ZGMASRKUSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O4/c1-17-5-3-6-19(13-17)30(42)38-18(2)31(16-36,23-10-9-20(32)14-25(23)34)26(22-7-4-8-24(33)27(22)35)28(38)29(41)37-12-11-21(40)15-39/h3-10,13-14,18,21,26,28,39-40H,11-12,15H2,1-2H3,(H,37,41)/t18-,21?,26-,28+,31+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 616.49 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56603241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).