N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C29H34F7N3O4S — CID 87763191

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87763191) has the molecular formula C29H34F7N3O4S and a molecular weight of 653.66 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 87763191
• Molecular Formula: C29H34F7N3O4S
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.22
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1C1CN(C(=O)CN2CCS(O)(O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F7N3O4S/c1-18-11-22(30)3-4-23(18)25-16-39(26(40)17-38-7-9-44(42,43)10-8-38)6-5-24(25)27(41)37(2)15-19-12-20(28(31,32)33)14-21(13-19)29(34,35)36/h3-4,11-14,24-25,42-43H,5-10,15-17H2,1-2H3
• InChIKey: YPGDONUUSWVWOI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 87763191) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(C(=O)CN2CCS(O)(O)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]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?

The InChIKey is YPGDONUUSWVWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F7N3O4S/c1-18-11-22(30)3-4-23(18)25-16-39(26(40)17-38-7-9-44(42,43)10-8-38)6-5-24(25)27(41)37(2)15-19-12-20(28(31,32)33)14-21(13-19)29(34,35)36/h3-4,11-14,24-25,42-43H,5-10,15-17H2,1-2H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 653.66 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)acetyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87763191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).