3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

C29H23F3N4O2 — CID 42632786

IUPAC3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccccc2)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H23F3N4O2/c1-18(20-10-11-27(34-17-20)29(30,31)32)35-28(37)23-14-21(19-7-3-2-4-8-19)13-22(15-23)25-16-26(38-36-25)24-9-5-6-12-33-24/h2-15,17-18,26H,16H2,1H3,(H,35,37)/t18-,26?/m1/s1
InChIKeyLJCOGESDUWKSRT-QOBPCVTDSA-N
MW516.52 g/mol
LogP6.52
Rot. Bonds6

About 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide

3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 42632786) has the molecular formula C29H23F3N4O2 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID42632786
Molecular FormulaC29H23F3N4O2
Molecular Weight516.52 g/mol
Exact Mass516.18
IUPAC Name3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccccc2)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H23F3N4O2/c1-18(20-10-11-27(34-17-20)29(30,31)32)35-28(37)23-14-21(19-7-3-2-4-8-19)13-22(15-23)25-16-26(38-36-25)24-9-5-6-12-33-24/h2-15,17-18,26H,16H2,1H3,(H,35,37)/t18-,26?/m1/s1
InChIKeyLJCOGESDUWKSRT-QOBPCVTDSA-N
XLogP6.52
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 42632786) is 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is C[C@@H](NC(=O)c1cc(C2=NOC(c3ccccn3)C2)cc(-c2ccccc2)c1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is LJCOGESDUWKSRT-QOBPCVTDSA-N. The full InChI is InChI=1S/C29H23F3N4O2/c1-18(20-10-11-27(34-17-20)29(30,31)32)35-28(37)23-14-21(19-7-3-2-4-8-19)13-22(15-23)25-16-26(38-36-25)24-9-5-6-12-33-24/h2-15,17-18,26H,16H2,1H3,(H,35,37)/t18-,26?/m1/s1.
What are the key properties of 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 516.52 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 42632786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).