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

C31H33F7N4O4S — CID 71452185

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 71452185) has the molecular formula C31H33F7N4O4S and a molecular weight of 690.68 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-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-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• PubChem CID: 71452185
• Molecular Formula: C31H33F7N4O4S
• Molecular Weight: 690.68 g/mol
• Exact Mass: 690.21
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F7N4O4S/c1-18-10-22(32)6-7-24(18)25-14-27(42-9-8-41(47(5,45)46)16-23(42)17-43)39-15-26(25)40(4)28(44)29(2,3)19-11-20(30(33,34)35)13-21(12-19)31(36,37)38/h6-7,10-15,23,43H,8-9,16-17H2,1-5H3/t23-/m0/s1
• InChIKey: LIDGXLMPYMRQQO-QHCPKHFHSA-N
• XLogP: 5.62
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-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-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 71452185) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-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-[(2S)-2-(hydroxymethyl)-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-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCN(S(C)(=O)=O)C[C@H]2CO)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-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?

The InChIKey is LIDGXLMPYMRQQO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H33F7N4O4S/c1-18-10-22(32)6-7-24(18)25-14-27(42-9-8-41(47(5,45)46)16-23(42)17-43)39-15-26(25)40(4)28(44)29(2,3)19-11-20(30(33,34)35)13-21(12-19)31(36,37)38/h6-7,10-15,23,43H,8-9,16-17H2,1-5H3/t23-/m0/s1.

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

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 690.68 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2S)-2-(hydroxymethyl)-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 71452185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).