2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C32H30F3N3O3 — CID 58428874

IUPAC2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C32H30F3N3O3/c1-20-6-5-15-38(19-20)31-37-30(32(33,34)35)29(41-31)28(40)16-22-9-11-23(12-10-22)25-13-14-26(36-18-25)27(39)17-24-8-4-3-7-21(24)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3
InChIKeyOZFHRGBQWGRHHJ-UHFFFAOYSA-N
MW561.60 g/mol
LogP7.15
Rot. Bonds8

About 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428874) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428874
Molecular FormulaC32H30F3N3O3
Molecular Weight561.60 g/mol
Exact Mass561.22
IUPAC Name2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
SMILESCc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1
InChIInChI=1S/C32H30F3N3O3/c1-20-6-5-15-38(19-20)31-37-30(32(33,34)35)29(41-31)28(40)16-22-9-11-23(12-10-22)25-13-14-26(36-18-25)27(39)17-24-8-4-3-7-21(24)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3
InChIKeyOZFHRGBQWGRHHJ-UHFFFAOYSA-N
XLogP7.15
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Methyl-4-phenyl-1,3-oxazol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 76327957
N-[5-[4-[(2-methylphenyl)carbamoyl]phenyl]pyridin-2-yl]-2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46196329
N-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207661
2-(4-phenylpiperidin-1-yl)-N-[6-[4-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)piperazin-1-yl]pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207785
N-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46207907
N-[6-[4-(2,3-dihydro-1H-indene-2-carbonyl)piperazin-1-yl]pyridin-3-yl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208178
2-(3-methylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208787
2-(3,5-dimethylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208903
2-(3-phenylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46209009
2-(diethylamino)-N-[6-(4-phenylpiperidin-1-yl)pyridin-3-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46209010
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-2-[3-(3-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46211943
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]pyridin-3-yl]-2-[3-(4-methylphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428874) is 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is OZFHRGBQWGRHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c1-20-6-5-15-38(19-20)31-37-30(32(33,34)35)29(41-31)28(40)16-22-9-11-23(12-10-22)25-13-14-26(36-18-25)27(39)17-24-8-4-3-7-21(24)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3.
What are the key properties of 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 561.60 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(2-methylphenyl)acetyl]-3-pyridinyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).