4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid

C33H32Cl2F2N2O3 — CID 51355012

IUPAC4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)CCCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H32Cl2F2N2O3/c1-32(2,3)17-22-18-39(28(40)9-4-6-20-10-12-21(13-11-20)31(41)42)30(24-7-5-8-26(35)29(24)37)33(22,19-38)25-15-14-23(34)16-27(25)36/h5,7-8,10-16,22,30H,4,6,9,17-18H2,1-3H3,(H,41,42)/t22-,30-,33-/m1/s1
InChIKeyVZJWFOLUOITSOO-CCTXPWOESA-N
MW613.53 g/mol
LogP8.39
Rot. Bonds8

About 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid

4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid (PubChem CID 51355012) has the molecular formula C33H32Cl2F2N2O3 and a molecular weight of 613.53 g/mol. Its IUPAC name is 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid
PubChem CID51355012
Molecular FormulaC33H32Cl2F2N2O3
Molecular Weight613.53 g/mol
Exact Mass612.18
IUPAC Name4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)CCCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H32Cl2F2N2O3/c1-32(2,3)17-22-18-39(28(40)9-4-6-20-10-12-21(13-11-20)31(41)42)30(24-7-5-8-26(35)29(24)37)33(22,19-38)25-15-14-23(34)16-27(25)36/h5,7-8,10-16,22,30H,4,6,9,17-18H2,1-3H3,(H,41,42)/t22-,30-,33-/m1/s1
InChIKeyVZJWFOLUOITSOO-CCTXPWOESA-N
XLogP8.39
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.53
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid?
The IUPAC name of 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid (CID 51355012) is 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)CCCc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid?
The InChIKey is VZJWFOLUOITSOO-CCTXPWOESA-N. The full InChI is InChI=1S/C33H32Cl2F2N2O3/c1-32(2,3)17-22-18-39(28(40)9-4-6-20-10-12-21(13-11-20)31(41)42)30(24-7-5-8-26(35)29(24)37)33(22,19-38)25-15-14-23(34)16-27(25)36/h5,7-8,10-16,22,30H,4,6,9,17-18H2,1-3H3,(H,41,42)/t22-,30-,33-/m1/s1.
What are the key properties of 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid?
4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid has a molecular weight of 613.53 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 51355012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).