2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C31H33F7N4O3S — CID 11445305

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11445305) has the molecular formula C31H33F7N4O3S and a molecular weight of 674.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11445305
• Molecular Formula: C31H33F7N4O3S
• Molecular Weight: 674.68 g/mol
• Exact Mass: 674.22
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CCS(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1
• InChI: InChI=1S/C31H33F7N4O3S/c1-6-46(44,45)42-11-9-41(10-12-42)27-17-25(24-8-7-23(32)13-19(24)2)26(18-39-27)40(5)28(43)29(3,4)20-14-21(30(33,34)35)16-22(15-20)31(36,37)38/h7-8,13-18H,6,9-12H2,1-5H3
• InChIKey: GPELJVJUCNKSTJ-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11445305) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is CCS(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)CC1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is GPELJVJUCNKSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7N4O3S/c1-6-46(44,45)42-11-9-41(10-12-42)27-17-25(24-8-7-23(32)13-19(24)2)26(18-39-27)40(5)28(43)29(3,4)20-14-21(30(33,34)35)16-22(15-20)31(36,37)38/h7-8,13-18H,6,9-12H2,1-5H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 674.68 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-ethylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11445305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).