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

C27H23F6N3O3 — CID 71682663

IUPAC1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccn2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H23F6N3O3/c28-26(29,30)19-11-18(12-20(13-19)27(31,32)33)25(38)36-10-4-5-17(15-36)24(37)35-21-7-3-8-23(14-21)39-16-22-6-1-2-9-34-22/h1-3,6-9,11-14,17H,4-5,10,15-16H2,(H,35,37)
InChIKeyLAHNEOUKQHYFNB-UHFFFAOYSA-N
MW551.49 g/mol
LogP6.19
Rot. Bonds6

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

1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 71682663) has the molecular formula C27H23F6N3O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide
PubChem CID71682663
Molecular FormulaC27H23F6N3O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(OCc2ccccn2)c1)C1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C27H23F6N3O3/c28-26(29,30)19-11-18(12-20(13-19)27(31,32)33)25(38)36-10-4-5-17(15-36)24(37)35-21-7-3-8-23(14-21)39-16-22-6-1-2-9-34-22/h1-3,6-9,11-14,17H,4-5,10,15-16H2,(H,35,37)
InChIKeyLAHNEOUKQHYFNB-UHFFFAOYSA-N
XLogP6.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 56.19
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-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide (CID 71682663) is 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide is O=C(Nc1cccc(OCc2ccccn2)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-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is LAHNEOUKQHYFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O3/c28-26(29,30)19-11-18(12-20(13-19)27(31,32)33)25(38)36-10-4-5-17(15-36)24(37)35-21-7-3-8-23(14-21)39-16-22-6-1-2-9-34-22/h1-3,6-9,11-14,17H,4-5,10,15-16H2,(H,35,37).
What are the key properties of 1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide?
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 551.49 g/mol, XLogP of 6.19, 6 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-(pyridin-2-ylmethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 71682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).