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

C30H24F4N4O2 — CID 42632854

IUPAC3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H24F4N4O2/c1-17-6-8-23(24(31)11-17)20-12-21(26-15-27(40-38-26)25-5-3-4-10-35-25)14-22(13-20)29(39)37-18(2)19-7-9-28(36-16-19)30(32,33)34/h3-14,16,18,27H,15H2,1-2H3,(H,37,39)
InChIKeyQUKFHLHDJBLSLC-UHFFFAOYSA-N
MW548.54 g/mol
LogP6.97
Rot. Bonds6

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

3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 42632854) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID42632854
Molecular FormulaC30H24F4N4O2
Molecular Weight548.54 g/mol
Exact Mass548.18
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C30H24F4N4O2/c1-17-6-8-23(24(31)11-17)20-12-21(26-15-27(40-38-26)25-5-3-4-10-35-25)14-22(13-20)29(39)37-18(2)19-7-9-28(36-16-19)30(32,33)34/h3-14,16,18,27H,15H2,1-2H3,(H,37,39)
InChIKeyQUKFHLHDJBLSLC-UHFFFAOYSA-N
XLogP6.97
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 42632854) is 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3ccc(C(F)(F)F)nc3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
The InChIKey is QUKFHLHDJBLSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c1-17-6-8-23(24(31)11-17)20-12-21(26-15-27(40-38-26)25-5-3-4-10-35-25)14-22(13-20)29(39)37-18(2)19-7-9-28(36-16-19)30(32,33)34/h3-14,16,18,27H,15H2,1-2H3,(H,37,39).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide has a molecular weight of 548.54 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide is sourced from PubChem (CID 42632854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).