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

C31H34F6N4O3S — CID 87305056

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

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide (PubChem CID 87305056) has the molecular formula C31H34F6N4O3S and a molecular weight of 656.69 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
• PubChem CID: 87305056
• Molecular Formula: C31H34F6N4O3S
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.23
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide
• SMILES: Cc1ccccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H34F6N4O3S/c1-19-9-7-8-10-24(19)25-16-27(40-11-12-41(20(2)18-40)45(6,43)44)38-17-26(25)39(5)28(42)29(3,4)21-13-22(30(32,33)34)15-23(14-21)31(35,36)37/h7-10,13-17,20H,11-12,18H2,1-6H3/t20-/m0/s1
• InChIKey: CFRAEOBPWLKCON-FQEVSTJZSA-N
• XLogP: 6.51
• 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	656.69
LogP ≤ 5	6.51
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,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide (CID 87305056) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide.

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

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide is Cc1ccccc1-c1cc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)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,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide?

The InChIKey is CFRAEOBPWLKCON-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34F6N4O3S/c1-19-9-7-8-10-24(19)25-16-27(40-11-12-41(20(2)18-40)45(6,43)44)38-17-26(25)39(5)28(42)29(3,4)21-13-22(30(32,33)34)15-23(14-21)31(35,36)37/h7-10,13-17,20H,11-12,18H2,1-6H3/t20-/m0/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide has a molecular weight of 656.69 g/mol, XLogP of 6.51, 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,2-dimethyl-N-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 87305056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).