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

C31H29Cl2F2N3O3 — CID 51354167

IUPAC4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)14-20-16-38(29(41)37-15-18-7-9-19(10-8-18)28(39)40)27(22-5-4-6-24(33)26(22)35)31(20,17-36)23-12-11-21(32)13-25(23)34/h4-13,20,27H,14-16H2,1-3H3,(H,37,41)(H,39,40)/t20-,27-,31-/m1/s1
InChIKeyPYMXYOCBMHHCBC-QDSGMSMLSA-N
MW600.49 g/mol
LogP7.75
Rot. Bonds6

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

4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 51354167) has the molecular formula C31H29Cl2F2N3O3 and a molecular weight of 600.49 g/mol. Its IUPAC name is 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID51354167
Molecular FormulaC31H29Cl2F2N3O3
Molecular Weight600.49 g/mol
Exact Mass599.16
IUPAC Name4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)14-20-16-38(29(41)37-15-18-7-9-19(10-8-18)28(39)40)27(22-5-4-6-24(33)26(22)35)31(20,17-36)23-12-11-21(32)13-25(23)34/h4-13,20,27H,14-16H2,1-3H3,(H,37,41)(H,39,40)/t20-,27-,31-/m1/s1
InChIKeyPYMXYOCBMHHCBC-QDSGMSMLSA-N
XLogP7.75
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid (CID 51354167) is 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is PYMXYOCBMHHCBC-QDSGMSMLSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O3/c1-30(2,3)14-20-16-38(29(41)37-15-18-7-9-19(10-8-18)28(39)40)27(22-5-4-6-24(33)26(22)35)31(20,17-36)23-12-11-21(32)13-25(23)34/h4-13,20,27H,14-16H2,1-3H3,(H,37,41)(H,39,40)/t20-,27-,31-/m1/s1.
What are the key properties of 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 600.49 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 51354167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).