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

C25H19ClF4N2O2 — CID 93307320

IUPACN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C25H19ClF4N2O2/c26-19-11-7-17(8-12-19)23-13-20(34-31-23)15-32(24(33)21-3-1-2-4-22(21)27)14-16-5-9-18(10-6-16)25(28,29)30/h1-12,20H,13-15H2/t20-/m0/s1
InChIKeyOEOOPMJJQXIFIL-FQEVSTJZSA-N
MW490.88 g/mol
LogP6.33
Rot. Bonds6

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

N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 93307320) has the molecular formula C25H19ClF4N2O2 and a molecular weight of 490.88 g/mol. Its IUPAC name is N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID93307320
Molecular FormulaC25H19ClF4N2O2
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC NameN-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(c1ccccc1F)N(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C25H19ClF4N2O2/c26-19-11-7-17(8-12-19)23-13-20(34-31-23)15-32(24(33)21-3-1-2-4-22(21)27)14-16-5-9-18(10-6-16)25(28,29)30/h1-12,20H,13-15H2/t20-/m0/s1
InChIKeyOEOOPMJJQXIFIL-FQEVSTJZSA-N
XLogP6.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 93307321
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93128456
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42669710
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluorobenzamide
CID 93307595
2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617
N-[(2-chlorophenyl)methyl]-2-fluoro-N-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93307379
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 42816041
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 42669711
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815681
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
CID 94013716
N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 46127414

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 93307320) is N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(c1ccccc1F)N(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is OEOOPMJJQXIFIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19ClF4N2O2/c26-19-11-7-17(8-12-19)23-13-20(34-31-23)15-32(24(33)21-3-1-2-4-22(21)27)14-16-5-9-18(10-6-16)25(28,29)30/h1-12,20H,13-15H2/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 490.88 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 93307320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).