1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C54H56F6N6O6 — CID 137423682

IUPAC1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/2C27H28F3N3O3/c2*28-27(29,30)36-23-10-6-7-21(19-23)25(24-11-4-5-14-31-24)32-26(34)20-12-15-33(16-13-20)17-18-35-22-8-2-1-3-9-22/h2*1-11,14,19-20,25H,12-13,15-18H2,(H,32,34)
InChIKeyQPTRCLQOVJRFTJ-UHFFFAOYSA-N
MW999.07 g/mol
LogP9.95
Rot. Bonds18

About 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 137423682) has the molecular formula C54H56F6N6O6 and a molecular weight of 999.07 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID137423682
Molecular FormulaC54H56F6N6O6
Molecular Weight999.07 g/mol
Exact Mass998.42
IUPAC Name1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/2C27H28F3N3O3/c2*28-27(29,30)36-23-10-6-7-21(19-23)25(24-11-4-5-14-31-24)32-26(34)20-12-15-33(16-13-20)17-18-35-22-8-2-1-3-9-22/h2*1-11,14,19-20,25H,12-13,15-18H2,(H,32,34)
InChIKeyQPTRCLQOVJRFTJ-UHFFFAOYSA-N
XLogP9.95
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.07
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]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 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 137423682) is 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is QPTRCLQOVJRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28F3N3O3/c2*28-27(29,30)36-23-10-6-7-21(19-23)25(24-11-4-5-14-31-24)32-26(34)20-12-15-33(16-13-20)17-18-35-22-8-2-1-3-9-22/h2*1-11,14,19-20,25H,12-13,15-18H2,(H,32,34).
What are the key properties of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 999.07 g/mol, XLogP of 9.95, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).