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

C54H56F6N6O4 — CID 137423870

IUPAC1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/2C27H28F3N3O2/c2*28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21/h2*1-12,15,20,25H,13-14,16-19H2,(H,32,34)
InChIKeyQBYFVPBNRJEQRI-UHFFFAOYSA-N
MW967.07 g/mol
LogP10.19
Rot. Bonds16

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

1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 137423870) has the molecular formula C54H56F6N6O4 and a molecular weight of 967.07 g/mol. Its IUPAC name is 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID137423870
Molecular FormulaC54H56F6N6O4
Molecular Weight967.07 g/mol
Exact Mass966.43
IUPAC Name1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/2C27H28F3N3O2/c2*28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21/h2*1-12,15,20,25H,13-14,16-19H2,(H,32,34)
InChIKeyQBYFVPBNRJEQRI-UHFFFAOYSA-N
XLogP10.19
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.07
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 137423870) is 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.O=C(NC(c1ccccn1)c1ccccc1C(F)(F)F)C1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is QBYFVPBNRJEQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H28F3N3O2/c2*28-27(29,30)23-11-5-4-10-22(23)25(24-12-6-7-15-31-24)32-26(34)20-13-16-33(17-14-20)18-19-35-21-8-2-1-3-9-21/h2*1-12,15,20,25H,13-14,16-19H2,(H,32,34).
What are the key properties of 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 967.07 g/mol, XLogP of 10.19, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).