2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide

C29H34Cl2F2N4O3S — CID 75631467

About 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide (PubChem CID 75631467) has the molecular formula C29H34Cl2F2N4O3S and a molecular weight of 627.59 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
• PubChem CID: 75631467
• Molecular Formula: C29H34Cl2F2N4O3S
• Molecular Weight: 627.59 g/mol
• Exact Mass: 626.17
• IUPAC Name: 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide
• SMILES: CC(C)(C)CC1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C29H34Cl2F2N4O3S/c1-28(2,3)15-18-16-37(27(38)35-20-10-12-36(13-11-20)41(4,39)40)26(21-6-5-7-23(31)25(21)33)29(18,17-34)22-9-8-19(30)14-24(22)32/h5-9,14,18,20,26H,10-13,15-16H2,1-4H3,(H,35,38)
• InChIKey: GVOQPISYQGYLLT-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide?

The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide (CID 75631467) is 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide is CC(C)(C)CC1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide?

The InChIKey is GVOQPISYQGYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F2N4O3S/c1-28(2,3)15-18-16-37(27(38)35-20-10-12-36(13-11-20)41(4,39)40)26(21-6-5-7-23(31)25(21)33)29(18,17-34)22-9-8-19(30)14-24(22)32/h5-9,14,18,20,26H,10-13,15-16H2,1-4H3,(H,35,38).

What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide?

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 627.59 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 75631467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).