3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide

C27H27F3N2O — CID 46883508

IUPAC3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide
SMILESCC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIInChI=1S/C27H27F3N2O/c1-26(22-8-3-2-4-9-22)16-7-17-32(19-26)25(33)31-18-20-12-14-21(15-13-20)23-10-5-6-11-24(23)27(28,29)30/h2-6,8-15H,7,16-19H2,1H3,(H,31,33)
InChIKeyJAJFLSQZGKSQFF-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.64
Rot. Bonds4

About 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide

3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide (PubChem CID 46883508) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide
PubChem CID46883508
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide
SMILESCC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIInChI=1S/C27H27F3N2O/c1-26(22-8-3-2-4-9-22)16-7-17-32(19-26)25(33)31-18-20-12-14-21(15-13-20)23-10-5-6-11-24(23)27(28,29)30/h2-6,8-15H,7,16-19H2,1H3,(H,31,33)
InChIKeyJAJFLSQZGKSQFF-UHFFFAOYSA-N
XLogP6.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide (CID 46883508) is 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide is CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1.
What is the InChIKey of 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide?
The InChIKey is JAJFLSQZGKSQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-26(22-8-3-2-4-9-22)16-7-17-32(19-26)25(33)31-18-20-12-14-21(15-13-20)23-10-5-6-11-24(23)27(28,29)30/h2-6,8-15H,7,16-19H2,1H3,(H,31,33).
What are the key properties of 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide?
3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 46883508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).