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

C29H28F6N2O2 — CID 24824108

IUPACN-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H28F6N2O2/c30-28(31,32)23-10-12-25(13-11-23)39-27(26(38)36-16-14-21-6-2-1-3-7-21)15-5-17-37(20-27)19-22-8-4-9-24(18-22)29(33,34)35/h1-4,6-13,18H,5,14-17,19-20H2,(H,36,38)
InChIKeyNUORGYZZQRSWMD-UHFFFAOYSA-N
MW550.54 g/mol
LogP6.50
Rot. Bonds8

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

N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 24824108) has the molecular formula C29H28F6N2O2 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID24824108
Molecular FormulaC29H28F6N2O2
Molecular Weight550.54 g/mol
Exact Mass550.21
IUPAC NameN-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C29H28F6N2O2/c30-28(31,32)23-10-12-25(13-11-23)39-27(26(38)36-16-14-21-6-2-1-3-7-21)15-5-17-37(20-27)19-22-8-4-9-24(18-22)29(33,34)35/h1-4,6-13,18H,5,14-17,19-20H2,(H,36,38)
InChIKeyNUORGYZZQRSWMD-UHFFFAOYSA-N
XLogP6.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 24824108) is N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCCc1ccccc1)C1(Oc2ccc(C(F)(F)F)cc2)CCCN(Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is NUORGYZZQRSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O2/c30-28(31,32)23-10-12-25(13-11-23)39-27(26(38)36-16-14-21-6-2-1-3-7-21)15-5-17-37(20-27)19-22-8-4-9-24(18-22)29(33,34)35/h1-4,6-13,18H,5,14-17,19-20H2,(H,36,38).
What are the key properties of N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 24824108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).