N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide

C30H34F7N3O5S — CID 87763196

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 87763196) has the molecular formula C30H34F7N3O5S and a molecular weight of 681.67 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide
• PubChem CID: 87763196
• Molecular Formula: C30H34F7N3O5S
• Molecular Weight: 681.67 g/mol
• Exact Mass: 681.21
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1C1CN(S(=O)(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H34F7N3O5S/c1-18-11-22(31)3-4-24(18)26-16-40(46(44,45)23-5-8-39(9-6-23)27(42)17-41)10-7-25(26)28(43)38(2)15-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h3-4,11-14,23,25-26,41H,5-10,15-17H2,1-2H3
• InChIKey: SUZNUKKUYMEEBV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide (CID 87763196) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(S(=O)(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide?

The InChIKey is SUZNUKKUYMEEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F7N3O5S/c1-18-11-22(31)3-4-24(18)26-16-40(46(44,45)23-5-8-39(9-6-23)27(42)17-41)10-7-25(26)28(43)38(2)15-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h3-4,11-14,23,25-26,41H,5-10,15-17H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 681.67 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]sulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87763196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).