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

C27H25F3N2O3 — CID 157381660

IUPAC2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C27H25F3N2O3/c1-18-7-8-19(14-24(33)20-4-2-6-22(16-20)27(28,29)30)15-25(18)35-23-9-12-32(13-10-23)26(34)21-5-3-11-31-17-21/h2-8,11,15-17,23H,9-10,12-14H2,1H3
InChIKeyBKYLODGUKZNASU-UHFFFAOYSA-N
MW482.50 g/mol
LogP5.52
Rot. Bonds6

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

2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157381660) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID157381660
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C27H25F3N2O3/c1-18-7-8-19(14-24(33)20-4-2-6-22(16-20)27(28,29)30)15-25(18)35-23-9-12-32(13-10-23)26(34)21-5-3-11-31-17-21/h2-8,11,15-17,23H,9-10,12-14H2,1H3
InChIKeyBKYLODGUKZNASU-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

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Related Compounds

BI-9564
CID 117072549
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
CID 89463724
5-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
CID 25060382
N-(1-(3-ethoxy-4-methylbenzyl)piperidin-4-yl)-5-methylnicotinamide
CID 49862886
N-(1-((2-ethoxy-4''-fluorobiphenyl-4-yl)methyl)piperidin-4-yl)-5-methylnicotinamide
CID 49862888
N-(1-((2-ethoxy-4''-(trifluoromethyl)biphenyl-4-yl)methyl)piperidin-4-yl)-5-methylnicotinamide
CID 49862889
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
2-[[3-Acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557887

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 157381660) is 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BKYLODGUKZNASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-18-7-8-19(14-24(33)20-4-2-6-22(16-20)27(28,29)30)15-25(18)35-23-9-12-32(13-10-23)26(34)21-5-3-11-31-17-21/h2-8,11,15-17,23H,9-10,12-14H2,1H3.
What are the key properties of 2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[1-(pyridine-3-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-3-carbonyl)piperidin-4-yl]oxyphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157381660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).