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

C30H31F7N4O3S — CID 11490769

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11490769) has the molecular formula C30H31F7N4O3S and a molecular weight of 660.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11490769
• Molecular Formula: C30H31F7N4O3S
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.20
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F7N4O3S/c1-18-12-22(31)6-7-23(18)24-16-26(40-8-10-41(11-9-40)45(5,43)44)38-17-25(24)39(4)27(42)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h6-7,12-17H,8-11H2,1-5H3
• InChIKey: LWENKLDZCHEYBQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	6.26
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-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11490769) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)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-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is LWENKLDZCHEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F7N4O3S/c1-18-12-22(31)6-7-23(18)24-16-26(40-8-10-41(11-9-40)45(5,43)44)38-17-25(24)39(4)27(42)28(2,3)19-13-20(29(32,33)34)15-21(14-19)30(35,36)37/h6-7,12-17H,8-11H2,1-5H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 660.66 g/mol, XLogP of 6.26, 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-[4-(4-fluoro-2-methylphenyl)-6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11490769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).