N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C22H22F4N2O2 — CID 93307731

IUPACN-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H22F4N2O2/c1-14(2)21(29)28(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(27-30-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3/t19-/m1/s1
InChIKeyJOWMALQMLNGASI-LJQANCHMSA-N
MW422.42 g/mol
LogP5.02
Rot. Bonds6

About N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 93307731) has the molecular formula C22H22F4N2O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID93307731
Molecular FormulaC22H22F4N2O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC NameN-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H22F4N2O2/c1-14(2)21(29)28(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(27-30-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3/t19-/m1/s1
InChIKeyJOWMALQMLNGASI-LJQANCHMSA-N
XLogP5.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.02
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
1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308160
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
3-ethyl-1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93307785
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717
3-fluoro-N-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 93128506
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 83279976
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-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
1-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308139
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-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 93307731) is N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is JOWMALQMLNGASI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F4N2O2/c1-14(2)21(29)28(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(27-30-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 422.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 93307731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).