3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid

C30H26Cl2F2N2O3 — CID 51354450

IUPAC3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)c2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H26Cl2F2N2O3/c1-29(2,3)14-19-15-36(27(37)17-6-4-7-18(12-17)28(38)39)26(21-8-5-9-23(32)25(21)34)30(19,16-35)22-11-10-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H,38,39)/t19-,26-,30-/m1/s1
InChIKeyCPGQLEJKDXXCIW-UQKGSUGDSA-N
MW571.45 g/mol
LogP7.68
Rot. Bonds5

About 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid

3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 51354450) has the molecular formula C30H26Cl2F2N2O3 and a molecular weight of 571.45 g/mol. Its IUPAC name is 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID51354450
Molecular FormulaC30H26Cl2F2N2O3
Molecular Weight571.45 g/mol
Exact Mass570.13
IUPAC Name3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)c2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H26Cl2F2N2O3/c1-29(2,3)14-19-15-36(27(37)17-6-4-7-18(12-17)28(38)39)26(21-8-5-9-23(32)25(21)34)30(19,16-35)22-11-10-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H,38,39)/t19-,26-,30-/m1/s1
InChIKeyCPGQLEJKDXXCIW-UQKGSUGDSA-N
XLogP7.68
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.45
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid (CID 51354450) is 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)c2cccc(C(=O)O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is CPGQLEJKDXXCIW-UQKGSUGDSA-N. The full InChI is InChI=1S/C30H26Cl2F2N2O3/c1-29(2,3)14-19-15-36(27(37)17-6-4-7-18(12-17)28(38)39)26(21-8-5-9-23(32)25(21)34)30(19,16-35)22-11-10-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H,38,39)/t19-,26-,30-/m1/s1.
What are the key properties of 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid?
3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 571.45 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 51354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).