1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone

C27H25FN2O2 — CID 160536547

IUPAC1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C)c4)nc3c2)CC1
InChIInChI=1S/C27H25FN2O2/c1-17-15-21(5-9-24(17)20-3-6-22(28)7-4-20)27-29-25-16-23(8-10-26(25)32-27)30-13-11-19(12-14-30)18(2)31/h3-10,15-16,19H,11-14H2,1-2H3
InChIKeyDUNPWVBIDUHVFH-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.41
Rot. Bonds4

About 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone

1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone (PubChem CID 160536547) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone
PubChem CID160536547
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C)c4)nc3c2)CC1
InChIInChI=1S/C27H25FN2O2/c1-17-15-21(5-9-24(17)20-3-6-22(28)7-4-20)27-29-25-16-23(8-10-26(25)32-27)30-13-11-19(12-14-30)18(2)31/h3-10,15-16,19H,11-14H2,1-2H3
InChIKeyDUNPWVBIDUHVFH-UHFFFAOYSA-N
XLogP6.41
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

ethyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50881777
1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 50881711
methyl 1-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 50882314
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)piperidine-4-carboxylic acid
CID 117099421
2-(3-bromophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168512605
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
CID 117099425
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
2-(4-fluorophenyl)-1,3-benzoxazol-5-ol
CID 3625866
2-(2,4-dichlorophenyl)-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514462
(3S)-1-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 94671731

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone (CID 160536547) is 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C)c4)nc3c2)CC1.
What is the InChIKey of 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone?
The InChIKey is DUNPWVBIDUHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-17-15-21(5-9-24(17)20-3-6-22(28)7-4-20)27-29-25-16-23(8-10-26(25)32-27)30-13-11-19(12-14-30)18(2)31/h3-10,15-16,19H,11-14H2,1-2H3.
What are the key properties of 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone?
1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone has a molecular weight of 428.51 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(4-fluorophenyl)-3-methylphenyl]-1,3-benzoxazol-5-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 160536547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).