2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C29H30F3N3O3 — CID 153191801

IUPAC2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cncc(N(C)C)c2)CC1
InChIInChI=1S/C29H30F3N3O3/c1-19-7-8-20(13-26(36)21-5-4-6-23(15-21)29(30,31)32)14-27(19)38-25-9-11-35(12-10-25)28(37)22-16-24(34(2)3)18-33-17-22/h4-8,14-18,25H,9-13H2,1-3H3
InChIKeyWIERAEXQRPTMNR-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.58
Rot. Bonds7

About 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 153191801) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID153191801
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cncc(N(C)C)c2)CC1
InChIInChI=1S/C29H30F3N3O3/c1-19-7-8-20(13-26(36)21-5-4-6-23(15-21)29(30,31)32)14-27(19)38-25-9-11-35(12-10-25)28(37)22-16-24(34(2)3)18-33-17-22/h4-8,14-18,25H,9-13H2,1-3H3
InChIKeyWIERAEXQRPTMNR-UHFFFAOYSA-N
XLogP5.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
(4-Cyclopropyl-3,4-dihydro-1(2H)-quinoxalinyl)[4-(2,5-dimethylphenoxy)-3-pyridinyl]methanone
CID 71450251
(4-Cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[4-(2,4,5-trimethylphenoxy)-3-pyridinyl]methanone
CID 71462786
N-(2-aminoethyl)-N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
CID 137648286
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
3-[[2-Oxo-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]amino]pyridine-2-carboxamide
CID 44425932
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[3,4-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883300
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
Chmfl-kit-110
CID 127043948
N-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044102
N-[3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044249

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 153191801) is 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cncc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is WIERAEXQRPTMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-19-7-8-20(13-26(36)21-5-4-6-23(15-21)29(30,31)32)14-27(19)38-25-9-11-35(12-10-25)28(37)22-16-24(34(2)3)18-33-17-22/h4-8,14-18,25H,9-13H2,1-3H3.
What are the key properties of 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 525.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[5-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]oxy-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 153191801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).