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

C23H27FN2O2 — CID 42816754

IUPACN-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C23H27FN2O2/c1-23(2,3)14-22(27)26(15-17-9-11-19(24)12-10-17)16-20-13-21(25-28-20)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeySHUVLVKGYCTTDB-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.78
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide (PubChem CID 42816754) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
PubChem CID42816754
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC NameN-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C23H27FN2O2/c1-23(2,3)14-22(27)26(15-17-9-11-19(24)12-10-17)16-20-13-21(25-28-20)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeySHUVLVKGYCTTDB-UHFFFAOYSA-N
XLogP4.78
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,3,3-trimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42790316
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014182
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 98629322
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42669719
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42790080
3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 93128456
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660
(2R)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629441

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide (CID 42816754) is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide is CC(C)(C)CC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide?
The InChIKey is SHUVLVKGYCTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-23(2,3)14-22(27)26(15-17-9-11-19(24)12-10-17)16-20-13-21(25-28-20)18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide?
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide has a molecular weight of 382.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide is sourced from PubChem (CID 42816754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).