1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one

C35H29F3N4O3 — CID 58431677

IUPAC1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
SMILESO=C(Cc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C35H29F3N4O3/c36-35(37,38)32-31(45-33(40-32)27-14-8-3-9-15-27)29(43)21-26-16-17-30(39-22-26)42-19-18-41(23-25-12-6-2-7-13-25)34(44)28(42)20-24-10-4-1-5-11-24/h1-17,22,28H,18-21,23H2
InChIKeyJMLUSHSCUHDQPT-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.64
Rot. Bonds9

About 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one

1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one (PubChem CID 58431677) has the molecular formula C35H29F3N4O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
PubChem CID58431677
Molecular FormulaC35H29F3N4O3
Molecular Weight610.64 g/mol
Exact Mass610.22
IUPAC Name1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one
SMILESO=C(Cc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C35H29F3N4O3/c36-35(37,38)32-31(45-33(40-32)27-14-8-3-9-15-27)29(43)21-26-16-17-30(39-22-26)42-19-18-41(23-25-12-6-2-7-13-25)34(44)28(42)20-24-10-4-1-5-11-24/h1-17,22,28H,18-21,23H2
InChIKeyJMLUSHSCUHDQPT-UHFFFAOYSA-N
XLogP6.64
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-phenyl-N-(6-(piperazin-1-yl)pyridin-3-yl)-4-(trifluoromethyl)oxazole-5-carboxamide
CID 44528432
4-[5-(2-Cyclohexylamino-pyridin-4-yl)-4-(4-fluoro-phenyl)-oxazol-2-yl]-piperidin-4-ol
CID 44346053
1-[({[2-(4-Ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]-4-pyridin-2-ylpiperazine
CID 3244779
4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-oxazol-2-yl}-1-methyl-piperidin-4-ol
CID 9804858
2-(4-fluorophenyl)-4-propyl-N-[(2R)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-oxazole-5-carboxamide
CID 16069007
N-(6-((2-Methoxyethyl)(methyl)amino)pyridin-3-yl)-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 16112851
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 16757011
2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Acid[6-(4-Cyclopropanecarbonylpiperazin-1-yl)pyridin-3-yl]-amide
CID 52936731
4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)-amino]pyridin-2-yl}piperazine-1-carboxylic Acid Methyl Ester
CID 52936838
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid (6-diethylamino-pyridin-3-yl)-amide
CID 57391496
2-Phenyl-5-trifluoromethyl-oxazole-4-carboxylic acid {6-[(2-methoxy-acetyl)-methyl-amino]-pyridin-3-yl}-amide
CID 57398505
4-Methyl-2-phenyl-oxazole-5-carboxylic acid (6-morpholin-4-yl-pyridin-3-yl)-amide
CID 57401962

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?
The IUPAC name of 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one (CID 58431677) is 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one is O=C(Cc1ccc(N2CCN(Cc3ccccc3)C(=O)C2Cc2ccccc2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?
The InChIKey is JMLUSHSCUHDQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O3/c36-35(37,38)32-31(45-33(40-32)27-14-8-3-9-15-27)29(43)21-26-16-17-30(39-22-26)42-19-18-41(23-25-12-6-2-7-13-25)34(44)28(42)20-24-10-4-1-5-11-24/h1-17,22,28H,18-21,23H2.
What are the key properties of 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one?
1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one has a molecular weight of 610.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-4-[5-[2-oxo-2-[2-phenyl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 58431677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).