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

C30H27Cl2F2N3O2 — CID 51355010

IUPAC4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)c2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N3O2/c1-29(2,3)14-19-15-37(28(39)18-9-7-17(8-10-18)27(36)38)26(21-5-4-6-23(32)25(21)34)30(19,16-35)22-12-11-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H2,36,38)/t19-,26-,30-/m1/s1
InChIKeyJGNUKPMTVPHSKR-UQKGSUGDSA-N
MW570.47 g/mol
LogP7.08
Rot. Bonds5

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

4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 51355010) has the molecular formula C30H27Cl2F2N3O2 and a molecular weight of 570.47 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]benzamide.

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]benzamide
PubChem CID51355010
Molecular FormulaC30H27Cl2F2N3O2
Molecular Weight570.47 g/mol
Exact Mass569.14
IUPAC Name4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzamide
SMILESCC(C)(C)C[C@@H]1CN(C(=O)c2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H27Cl2F2N3O2/c1-29(2,3)14-19-15-37(28(39)18-9-7-17(8-10-18)27(36)38)26(21-5-4-6-23(32)25(21)34)30(19,16-35)22-12-11-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H2,36,38)/t19-,26-,30-/m1/s1
InChIKeyJGNUKPMTVPHSKR-UQKGSUGDSA-N
XLogP7.08
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
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]benzamide 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]benzamide?
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]benzamide (CID 51355010) is 4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzamide.
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]benzamide?
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]benzamide is CC(C)(C)C[C@@H]1CN(C(=O)c2ccc(C(N)=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]benzamide?
The InChIKey is JGNUKPMTVPHSKR-UQKGSUGDSA-N. The full InChI is InChI=1S/C30H27Cl2F2N3O2/c1-29(2,3)14-19-15-37(28(39)18-9-7-17(8-10-18)27(36)38)26(21-5-4-6-23(32)25(21)34)30(19,16-35)22-12-11-20(31)13-24(22)33/h4-13,19,26H,14-15H2,1-3H3,(H2,36,38)/t19-,26-,30-/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]benzamide?
4-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 570.47 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 51355010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).