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

C32H30F3N3O3 — CID 58428673

IUPAC2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-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)cn2)cc1
InChIInChI=1S/C32H30F3N3O3/c1-20-6-5-15-38(19-20)31-37-30(32(33,34)35)29(41-31)28(40)16-22-9-14-26(36-18-22)23-10-12-24(13-11-23)27(39)17-25-8-4-3-7-21(25)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3
InChIKeyAINCHUWEGJPULM-UHFFFAOYSA-N
MW561.60 g/mol
LogP7.15
Rot. Bonds8

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

2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428673) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
PubChem CID58428673
Molecular FormulaC32H30F3N3O3
Molecular Weight561.60 g/mol
Exact Mass561.22
IUPAC Name2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-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)cn2)cc1
InChIInChI=1S/C32H30F3N3O3/c1-20-6-5-15-38(19-20)31-37-30(32(33,34)35)29(41-31)28(40)16-22-9-14-26(36-18-22)23-10-12-24(13-11-23)27(39)17-25-8-4-3-7-21(25)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3
InChIKeyAINCHUWEGJPULM-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428673) is 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-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)cn2)cc1.
What is the InChIKey of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is AINCHUWEGJPULM-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)16-22-9-14-26(36-18-22)23-10-12-24(13-11-23)27(39)17-25-8-4-3-7-21(25)2/h3-4,7-14,18,20H,5-6,15-17,19H2,1-2H3.
What are the key properties of 2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-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-[6-[4-[2-(2-methylphenyl)acetyl]phenyl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).