1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone

C32H29F3N2O3 — CID 58428604

IUPAC1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5)cc4)cc3)o2)C1
InChIInChI=1S/C32H29F3N2O3/c1-21-6-5-17-37(20-21)31-36-30(32(33,34)35)29(40-31)28(39)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(38)18-22-7-3-2-4-8-22/h2-4,7-16,21H,5-6,17-20H2,1H3
InChIKeyFXGUMXDJVFAMAG-UHFFFAOYSA-N
MW546.59 g/mol
LogP7.45
Rot. Bonds8

About 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone

1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone (PubChem CID 58428604) has the molecular formula C32H29F3N2O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone
PubChem CID58428604
Molecular FormulaC32H29F3N2O3
Molecular Weight546.59 g/mol
Exact Mass546.21
IUPAC Name1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5)cc4)cc3)o2)C1
InChIInChI=1S/C32H29F3N2O3/c1-21-6-5-17-37(20-21)31-36-30(32(33,34)35)29(40-31)28(39)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(38)18-22-7-3-2-4-8-22/h2-4,7-16,21H,5-6,17-20H2,1H3
InChIKeyFXGUMXDJVFAMAG-UHFFFAOYSA-N
XLogP7.45
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-difluorophenyl)-2-[4-[1-(4,5-dimethyl-1,3-oxazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]ethanone
CID 58110492
N-(2-methylphenyl)-3-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzamide
CID 58428470
2-[6-[4-[2-(2-Methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428492
N-(2-methylphenyl)-2-[4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetamide
CID 58428527
2-[4-[4-[2-Oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]phenyl]acetic acid
CID 58428536
2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 58428546
2-[4-[4-[2-(2-Fluorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428567
Methyl 4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]benzoate
CID 58428568
Methyl 4-[4-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]benzoate
CID 58428595
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428596
2-[4-[4-[2-(2-Methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
CID 58428633
2-[4-[4-[2-Oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]phenyl]cyclohexyl]acetic acid
CID 58428643

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone?
The IUPAC name of 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone (CID 58428604) is 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone?
The canonical SMILES for 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5)cc4)cc3)o2)C1.
What is the InChIKey of 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone?
The InChIKey is FXGUMXDJVFAMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O3/c1-21-6-5-17-37(20-21)31-36-30(32(33,34)35)29(40-31)28(39)19-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(38)18-22-7-3-2-4-8-22/h2-4,7-16,21H,5-6,17-20H2,1H3.
What are the key properties of 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone?
1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone has a molecular weight of 546.59 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-2-phenylethanone is sourced from PubChem (CID 58428604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).