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

C32H35F7N4O3S — CID 11399763

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11399763) has the molecular formula C32H35F7N4O3S and a molecular weight of 688.71 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11399763
• Molecular Formula: C32H35F7N4O3S
• Molecular Weight: 688.71 g/mol
• Exact Mass: 688.23
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2C(C)CN(S(C)(=O)=O)CC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H35F7N4O3S/c1-18-10-24(33)8-9-25(18)26-14-28(43-19(2)16-42(17-20(43)3)47(7,45)46)40-15-27(26)41(6)29(44)30(4,5)21-11-22(31(34,35)36)13-23(12-21)32(37,38)39/h8-15,19-20H,16-17H2,1-7H3
• InChIKey: KTBXZQLBDKPCHY-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.71
LogP ≤ 5	7.03
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-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11399763) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-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-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2C(C)CN(S(C)(=O)=O)CC2C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is KTBXZQLBDKPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F7N4O3S/c1-18-10-24(33)8-9-25(18)26-14-28(43-19(2)16-42(17-20(43)3)47(7,45)46)40-15-27(26)41(6)29(44)30(4,5)21-11-22(31(34,35)36)13-23(12-21)32(37,38)39/h8-15,19-20H,16-17H2,1-7H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 688.71 g/mol, XLogP of 7.03, 6 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-(2,6-dimethyl-4-methylsulfonylpiperazin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11399763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).