[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone

C25H29F4N3O4S — CID 98151472

About [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone

[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone (PubChem CID 98151472) has the molecular formula C25H29F4N3O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
• PubChem CID: 98151472
• Molecular Formula: C25H29F4N3O4S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.18
• IUPAC Name: [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C25H29F4N3O4S/c1-17-4-3-9-32(16-17)37(34,35)19-6-8-23(36-2)22(15-19)30-10-12-31(13-11-30)24(33)20-7-5-18(26)14-21(20)25(27,28)29/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3/t17-/m1/s1
• InChIKey: QILVAPARIANLEX-QGZVFWFLSA-N
• XLogP: 4.24
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The IUPAC name of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone (CID 98151472) is [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1.

What is the InChIKey of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The InChIKey is QILVAPARIANLEX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29F4N3O4S/c1-17-4-3-9-32(16-17)37(34,35)19-6-8-23(36-2)22(15-19)30-10-12-31(13-11-30)24(33)20-7-5-18(26)14-21(20)25(27,28)29/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3/t17-/m1/s1.

What are the key properties of [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone has a molecular weight of 543.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 98151472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).