3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C24H27F3N2O2 — CID 93307185

IUPAC3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)CC(C)C)C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-16(2)11-23(30)29(14-18-5-4-6-20(12-18)24(25,26)27)15-21-13-22(28-31-21)19-9-7-17(3)8-10-19/h4-10,12,16,21H,11,13-15H2,1-3H3/t21-/m0/s1
InChIKeyLRRBXADVTLCADF-NRFANRHFSA-N
MW432.49 g/mol
LogP5.58
Rot. Bonds7

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

3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 93307185) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID93307185
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)CC(C)C)C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-16(2)11-23(30)29(14-18-5-4-6-20(12-18)24(25,26)27)15-21-13-22(28-31-21)19-9-7-17(3)8-10-19/h4-10,12,16,21H,11,13-15H2,1-3H3/t21-/m0/s1
InChIKeyLRRBXADVTLCADF-NRFANRHFSA-N
XLogP5.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93308034
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307868
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976
N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93307731
N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 93307611
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 93115713
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
CID 93143714
N-[(3-chlorophenyl)methyl]-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylbutanamide
CID 42815713
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007
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-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93128516

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 93307185) is 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is Cc1ccc(C2=NO[C@H](CN(Cc3cccc(C(F)(F)F)c3)C(=O)CC(C)C)C2)cc1.
What is the InChIKey of 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is LRRBXADVTLCADF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-16(2)11-23(30)29(14-18-5-4-6-20(12-18)24(25,26)27)15-21-13-22(28-31-21)19-9-7-17(3)8-10-19/h4-10,12,16,21H,11,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 432.49 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 93307185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).