N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

C28H29F4N3O2 — CID 121412961

IUPACN-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESCC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N3O2/c1-27(26(36)34-25(23-7-4-5-15-33-23)20-9-11-21(29)12-10-20)13-16-35(17-14-27)18-19-37-24-8-3-2-6-22(24)28(30,31)32/h2-12,15,25H,13-14,16-19H2,1H3,(H,34,36)
InChIKeyQSQFOLPRTZIMTL-UHFFFAOYSA-N
MW515.55 g/mol
LogP5.63
Rot. Bonds8

About N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide

N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 121412961) has the molecular formula C28H29F4N3O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID121412961
Molecular FormulaC28H29F4N3O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC NameN-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
SMILESCC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N3O2/c1-27(26(36)34-25(23-7-4-5-15-33-23)20-9-11-21(29)12-10-20)13-16-35(17-14-27)18-19-37-24-8-3-2-6-22(24)28(30,31)32/h2-12,15,25H,13-14,16-19H2,1H3,(H,34,36)
InChIKeyQSQFOLPRTZIMTL-UHFFFAOYSA-N
XLogP5.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide (CID 121412961) is N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is QSQFOLPRTZIMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O2/c1-27(26(36)34-25(23-7-4-5-15-33-23)20-9-11-21(29)12-10-20)13-16-35(17-14-27)18-19-37-24-8-3-2-6-22(24)28(30,31)32/h2-12,15,25H,13-14,16-19H2,1H3,(H,34,36).
What are the key properties of N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide?
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).