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]-2-fluorobenzoic acid

C31H28Cl2F3N3O3 — CID 51354171

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]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-18-15-39(29(42)38-14-17-7-9-20(28(40)41)24(34)11-17)27(21-5-4-6-23(33)26(21)36)31(18,16-37)22-10-8-19(32)12-25(22)35/h4-12,18,27H,13-15H2,1-3H3,(H,38,42)(H,40,41)/t18-,27-,31-/m1/s1
InChIKeyGLAVWTBVMORNAA-SNMFSRKCSA-N
MW618.48 g/mol
LogP7.89
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]-2-fluorobenzoic 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]-2-fluorobenzoic acid (PubChem CID 51354171) has the molecular formula C31H28Cl2F3N3O3 and a molecular weight of 618.48 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]-2-fluorobenzoic 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]-2-fluorobenzoic acid
PubChem CID51354171
Molecular FormulaC31H28Cl2F3N3O3
Molecular Weight618.48 g/mol
Exact Mass617.15
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]-2-fluorobenzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)c(F)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-18-15-39(29(42)38-14-17-7-9-20(28(40)41)24(34)11-17)27(21-5-4-6-23(33)26(21)36)31(18,16-37)22-10-8-19(32)12-25(22)35/h4-12,18,27H,13-15H2,1-3H3,(H,38,42)(H,40,41)/t18-,27-,31-/m1/s1
InChIKeyGLAVWTBVMORNAA-SNMFSRKCSA-N
XLogP7.89
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.48
LogP ≤ 57.89
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]-2-fluorobenzoic 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]-2-fluorobenzoic 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]-2-fluorobenzoic acid (CID 51354171) 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]-2-fluorobenzoic 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]-2-fluorobenzoic 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]-2-fluorobenzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)NCc2ccc(C(=O)O)c(F)c2)[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]-2-fluorobenzoic acid?
The InChIKey is GLAVWTBVMORNAA-SNMFSRKCSA-N. The full InChI is InChI=1S/C31H28Cl2F3N3O3/c1-30(2,3)13-18-15-39(29(42)38-14-17-7-9-20(28(40)41)24(34)11-17)27(21-5-4-6-23(33)26(21)36)31(18,16-37)22-10-8-19(32)12-25(22)35/h4-12,18,27H,13-15H2,1-3H3,(H,38,42)(H,40,41)/t18-,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]-2-fluorobenzoic 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]-2-fluorobenzoic acid has a molecular weight of 618.48 g/mol, XLogP of 7.89, 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]-2-fluorobenzoic acid is sourced from PubChem (CID 51354171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).