2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C24H21ClF3N3O4S — CID 90407136

About 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90407136) has the molecular formula C24H21ClF3N3O4S and a molecular weight of 539.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90407136
• Molecular Formula: C24H21ClF3N3O4S
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.09
• IUPAC Name: 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)cn1
• InChI: InChI=1S/C24H21ClF3N3O4S/c1-35-21-11-10-16(12-29-21)36(33,34)31-13-18(15-6-3-2-4-7-15)20(14-31)30-23(32)17-8-5-9-19(22(17)25)24(26,27)28/h2-12,18,20H,13-14H2,1H3,(H,30,32)
• InChIKey: SCXZEDNMKFZQLH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90407136) is 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is COc1ccc(S(=O)(=O)N2CC(NC(=O)c3cccc(C(F)(F)F)c3Cl)C(c3ccccc3)C2)cn1.

What is the InChIKey of 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is SCXZEDNMKFZQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4S/c1-35-21-11-10-16(12-29-21)36(33,34)31-13-18(15-6-3-2-4-7-15)20(14-31)30-23(32)17-8-5-9-19(22(17)25)24(26,27)28/h2-12,18,20H,13-14H2,1H3,(H,30,32).

What are the key properties of 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 539.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[(6-methoxy-3-pyridinyl)sulfonyl]-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90407136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).