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

C29H22F4N4O2 — CID 42632806

IUPAC3-(2-fluorophenyl)-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(-c2ccccc2F)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17(18-9-10-27(35-16-18)29(31,32)33)36-28(38)21-13-19(22-6-2-3-7-23(22)30)12-20(14-21)25-15-26(39-37-25)24-8-4-5-11-34-24/h2-14,16-17,26H,15H2,1H3,(H,36,38)/t17-,26?/m1/s1
InChIKeyQMYXODYQIAUITP-SIHBAMTISA-N
MW534.51 g/mol
LogP6.66
Rot. Bonds6

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

3-(2-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (PubChem CID 42632806) has the molecular formula C29H22F4N4O2 and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-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-(2-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
PubChem CID42632806
Molecular FormulaC29H22F4N4O2
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name3-(2-fluorophenyl)-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(-c2ccccc2F)c1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H22F4N4O2/c1-17(18-9-10-27(35-16-18)29(31,32)33)36-28(38)21-13-19(22-6-2-3-7-23(22)30)12-20(14-21)25-15-26(39-37-25)24-8-4-5-11-34-24/h2-14,16-17,26H,15H2,1H3,(H,36,38)/t17-,26?/m1/s1
InChIKeyQMYXODYQIAUITP-SIHBAMTISA-N
XLogP6.66
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-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-(2-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide (CID 42632806) is 3-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(-c2ccccc2F)c1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3-(2-fluorophenyl)-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 QMYXODYQIAUITP-SIHBAMTISA-N. The full InChI is InChI=1S/C29H22F4N4O2/c1-17(18-9-10-27(35-16-18)29(31,32)33)36-28(38)21-13-19(22-6-2-3-7-23(22)30)12-20(14-21)25-15-26(39-37-25)24-8-4-5-11-34-24/h2-14,16-17,26H,15H2,1H3,(H,36,38)/t17-,26?/m1/s1.
What are the key properties of 3-(2-fluorophenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide?
3-(2-fluorophenyl)-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 534.51 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-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 42632806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).