1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C26H28F7N3O2 — CID 87763610

About 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87763610) has the molecular formula C26H28F7N3O2 and a molecular weight of 547.52 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• PubChem CID: 87763610
• Molecular Formula: C26H28F7N3O2
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.21
• IUPAC Name: 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1C1CN(CCC(N)=O)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H28F7N3O2/c1-15-9-19(27)3-4-20(15)22-14-36(8-6-23(34)37)7-5-21(22)24(38)35(2)13-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,21-22H,5-8,13-14H2,1-2H3,(H2,34,37)
• InChIKey: JMJODUSVZILHFE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 87763610) is 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(CCC(N)=O)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is JMJODUSVZILHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F7N3O2/c1-15-9-19(27)3-4-20(15)22-14-36(8-6-23(34)37)7-5-21(22)24(38)35(2)13-16-10-17(25(28,29)30)12-18(11-16)26(31,32)33/h3-4,9-12,21-22H,5-8,13-14H2,1-2H3,(H2,34,37).

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

1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-3-oxopropyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87763610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).