2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C27H25F3N2O3 — CID 149440451

IUPAC2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C27H25F3N2O3/c1-18-5-6-19(15-24(33)21-3-2-4-22(17-21)27(28,29)30)16-25(18)35-23-9-13-32(14-10-23)26(34)20-7-11-31-12-8-20/h2-8,11-12,16-17,23H,9-10,13-15H2,1H3
InChIKeyYVQHPBHWDDLXII-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.52
Rot. Bonds6

About 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149440451) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID149440451
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C27H25F3N2O3/c1-18-5-6-19(15-24(33)21-3-2-4-22(17-21)27(28,29)30)16-25(18)35-23-9-13-32(14-10-23)26(34)20-7-11-31-12-8-20/h2-8,11-12,16-17,23H,9-10,13-15H2,1H3
InChIKeyYVQHPBHWDDLXII-UHFFFAOYSA-N
XLogP5.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
2-Phenyl-3-pyridin-4-ylmethylene-chroman-4-one
CID 6116651
(3E)-2-phenyl-3-(pyridin-4-ylmethylidene)chromen-4-one
CID 44266353
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
CID 134823958
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
Cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
N-(3-methoxybenzyl)-4-(4-pyridinyl)benzamide
CID 11537005

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 149440451) is 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YVQHPBHWDDLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-18-5-6-19(15-24(33)21-3-2-4-22(17-21)27(28,29)30)16-25(18)35-23-9-13-32(14-10-23)26(34)20-7-11-31-12-8-20/h2-8,11-12,16-17,23H,9-10,13-15H2,1H3.
What are the key properties of 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 482.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149440451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).