N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide

C28H27F7N2O2 — CID 87762005

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C2=CC(=O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N2O2/c1-16-9-20(29)3-6-23(16)25-15-37(21-4-5-22(38)13-21)8-7-24(25)26(39)36(2)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h3,6,9-13,24-25H,4-5,7-8,14-15H2,1-2H3
InChIKeyHEBIEJVRVPJSTG-UHFFFAOYSA-N
MW556.52 g/mol
LogP6.48
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide (PubChem CID 87762005) has the molecular formula C28H27F7N2O2 and a molecular weight of 556.52 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide
PubChem CID87762005
Molecular FormulaC28H27F7N2O2
Molecular Weight556.52 g/mol
Exact Mass556.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C2=CC(=O)CC2)CCC1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N2O2/c1-16-9-20(29)3-6-23(16)25-15-37(21-4-5-22(38)13-21)8-7-24(25)26(39)36(2)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h3,6,9-13,24-25H,4-5,7-8,14-15H2,1-2H3
InChIKeyHEBIEJVRVPJSTG-UHFFFAOYSA-N
XLogP6.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide (CID 87762005) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(C2=CC(=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]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?
The InChIKey is HEBIEJVRVPJSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F7N2O2/c1-16-9-20(29)3-6-23(16)25-15-37(21-4-5-22(38)13-21)8-7-24(25)26(39)36(2)14-17-10-18(27(30,31)32)12-19(11-17)28(33,34)35/h3,6,9-13,24-25H,4-5,7-8,14-15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(3-oxocyclopenten-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 87762005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).