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

C30H31ClF6N4O3S — CID 11479439

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 11479439) has the molecular formula C30H31ClF6N4O3S and a molecular weight of 677.11 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 11479439
• Molecular Formula: C30H31ClF6N4O3S
• Molecular Weight: 677.11 g/mol
• Exact Mass: 676.17
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: CC1CN(S(C)(=O)=O)CCN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C30H31ClF6N4O3S/c1-18-17-40(45(5,43)44)10-11-41(18)26-15-23(22-8-6-7-9-24(22)31)25(16-38-26)39(4)27(42)28(2,3)19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h6-9,12-16,18H,10-11,17H2,1-5H3
• InChIKey: CTGJMYZZXHECAG-UHFFFAOYSA-N
• XLogP: 6.85
• 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	677.11
LogP ≤ 5	6.85
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-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 11479439) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is CC1CN(S(C)(=O)=O)CCN1c1cc(-c2ccccc2Cl)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is CTGJMYZZXHECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF6N4O3S/c1-18-17-40(45(5,43)44)10-11-41(18)26-15-23(22-8-6-7-9-24(22)31)25(16-38-26)39(4)27(42)28(2,3)19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h6-9,12-16,18H,10-11,17H2,1-5H3.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 677.11 g/mol, XLogP of 6.85, 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-(2-chlorophenyl)-6-(2-methyl-4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11479439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).