N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

C25H18F6N2O2 — CID 42815920

IUPACN-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(Cc1cccc(C(F)(F)F)c1)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C25H18F6N2O2/c26-18-6-2-4-16(10-18)24(34)33(13-15-3-1-5-17(9-15)25(29,30)31)14-20-12-23(32-35-20)21-8-7-19(27)11-22(21)28/h1-11,20H,12-14H2
InChIKeyVFMIPIMBVXOMQV-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.96
Rot. Bonds6

About N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide

N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 42815920) has the molecular formula C25H18F6N2O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID42815920
Molecular FormulaC25H18F6N2O2
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC NameN-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(Cc1cccc(C(F)(F)F)c1)CC1CC(c2ccc(F)cc2F)=NO1
InChIInChI=1S/C25H18F6N2O2/c26-18-6-2-4-16(10-18)24(34)33(13-15-3-1-5-17(9-15)25(29,30)31)14-20-12-23(32-35-20)21-8-7-19(27)11-22(21)28/h1-11,20H,12-14H2
InChIKeyVFMIPIMBVXOMQV-UHFFFAOYSA-N
XLogP5.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide (CID 42815920) is N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is O=C(c1cccc(F)c1)N(Cc1cccc(C(F)(F)F)c1)CC1CC(c2ccc(F)cc2F)=NO1.
What is the InChIKey of N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is VFMIPIMBVXOMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O2/c26-18-6-2-4-16(10-18)24(34)33(13-15-3-1-5-17(9-15)25(29,30)31)14-20-12-23(32-35-20)21-8-7-19(27)11-22(21)28/h1-11,20H,12-14H2.
What are the key properties of N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide?
N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 492.42 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 42815920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).