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

C24H26ClF3N2O2 — CID 93307528

IUPACN-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H26ClF3N2O2/c1-23(2,3)13-22(31)30(14-16-7-6-8-17(11-16)24(26,27)28)15-18-12-21(29-32-18)19-9-4-5-10-20(19)25/h4-11,18H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyKXKXLBRAAXTQOI-SFHVURJKSA-N
MW466.93 g/mol
LogP6.32
Rot. Bonds6

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

N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 93307528) has the molecular formula C24H26ClF3N2O2 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID93307528
Molecular FormulaC24H26ClF3N2O2
Molecular Weight466.93 g/mol
Exact Mass466.16
IUPAC NameN-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1
InChIInChI=1S/C24H26ClF3N2O2/c1-23(2,3)13-22(31)30(14-16-7-6-8-17(11-16)24(26,27)28)15-18-12-21(29-32-18)19-9-4-5-10-20(19)25/h4-11,18H,12-15H2,1-3H3/t18-/m0/s1
InChIKeyKXKXLBRAAXTQOI-SFHVURJKSA-N
XLogP6.32
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.93
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[(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-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 42669714
N-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclobutanecarboxamide
CID 94013716
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 42815852
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185
N-[[(5S)-3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 93307007
N-benzyl-N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methylpropanamide
CID 46137735
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-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42816754
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308158

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 93307528) is N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CC(C)(C)CC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2ccccc2Cl)=NO1.
What is the InChIKey of N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is KXKXLBRAAXTQOI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-23(2,3)13-22(31)30(14-16-7-6-8-17(11-16)24(26,27)28)15-18-12-21(29-32-18)19-9-4-5-10-20(19)25/h4-11,18H,12-15H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 466.93 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 93307528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).