1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide

C28H25F6N3O3 — CID 71682048

IUPAC1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(OCCc2ccccn2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H25F6N3O3/c29-27(30,31)20-13-19(14-21(15-20)28(32,33)34)26(39)37-11-4-5-18(17-37)25(38)36-23-7-3-8-24(16-23)40-12-9-22-6-1-2-10-35-22/h1-3,6-8,10,13-16,18H,4-5,9,11-12,17H2,(H,36,38)
InChIKeyZMTCLCPTZFZZKO-UHFFFAOYSA-N
MW565.51 g/mol
LogP6.23
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide

1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 71682048) has the molecular formula C28H25F6N3O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide
PubChem CID71682048
Molecular FormulaC28H25F6N3O3
Molecular Weight565.51 g/mol
Exact Mass565.18
IUPAC Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(OCCc2ccccn2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H25F6N3O3/c29-27(30,31)20-13-19(14-21(15-20)28(32,33)34)26(39)37-11-4-5-18(17-37)25(38)36-23-7-3-8-24(16-23)40-12-9-22-6-1-2-10-35-22/h1-3,6-8,10,13-16,18H,4-5,9,11-12,17H2,(H,36,38)
InChIKeyZMTCLCPTZFZZKO-UHFFFAOYSA-N
XLogP6.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide (CID 71682048) is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(OCCc2ccccn2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is ZMTCLCPTZFZZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N3O3/c29-27(30,31)20-13-19(14-21(15-20)28(32,33)34)26(39)37-11-4-5-18(17-37)25(38)36-23-7-3-8-24(16-23)40-12-9-22-6-1-2-10-35-22/h1-3,6-8,10,13-16,18H,4-5,9,11-12,17H2,(H,36,38).
What are the key properties of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide?
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(2-pyridin-2-ylethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 71682048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).