2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C24H22ClF5N4O3S — CID 90406729

About 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 90406729) has the molecular formula C24H22ClF5N4O3S and a molecular weight of 576.98 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90406729
• Molecular Formula: C24H22ClF5N4O3S
• Molecular Weight: 576.98 g/mol
• Exact Mass: 576.10
• IUPAC Name: 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C24H22ClF5N4O3S/c1-13-21(14(2)34(32-13)23(26)27)38(36,37)33-11-17(15-7-4-3-5-8-15)19(12-33)31-22(35)16-9-6-10-18(20(16)25)24(28,29)30/h3-10,17,19,23H,11-12H2,1-2H3,(H,31,35)/t17-,19+/m0/s1
• InChIKey: TVWCHXDSOKHHSW-PKOBYXMFSA-N
• XLogP: 5.15
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.98
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 90406729) is 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1C[C@@H](NC(=O)c2cccc(C(F)(F)F)c2Cl)[C@H](c2ccccc2)C1.

What is the InChIKey of 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is TVWCHXDSOKHHSW-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H22ClF5N4O3S/c1-13-21(14(2)34(32-13)23(26)27)38(36,37)33-11-17(15-7-4-3-5-8-15)19(12-33)31-22(35)16-9-6-10-18(20(16)25)24(28,29)30/h3-10,17,19,23H,11-12H2,1-2H3,(H,31,35)/t17-,19+/m0/s1.

What are the key properties of 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?

2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 576.98 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3S,4R)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90406729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).