1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea

C22H23F4N3O2 — CID 93308160

IUPAC1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H23F4N3O2/c1-14(2)27-21(30)29(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(28-31-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyQCUGLLBEENQHCE-IBGZPJMESA-N
MW437.44 g/mol
LogP4.96
Rot. Bonds6

About 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea

1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 93308160) has the molecular formula C22H23F4N3O2 and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID93308160
Molecular FormulaC22H23F4N3O2
Molecular Weight437.44 g/mol
Exact Mass437.17
IUPAC Name1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H23F4N3O2/c1-14(2)27-21(30)29(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(28-31-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)/t19-/m0/s1
InChIKeyQCUGLLBEENQHCE-IBGZPJMESA-N
XLogP4.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 93307731
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-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93308034
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
N-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 24718387
3-methyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93307185
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93128516
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 42669740
3-propan-2-yl-1-[(3-pyridin-2-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816129

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 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) is 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is CC(C)NC(=O)N(Cc1cccc(C(F)(F)F)c1)C[C@@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QCUGLLBEENQHCE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F4N3O2/c1-14(2)27-21(30)29(12-15-5-3-7-17(9-15)22(24,25)26)13-19-11-20(28-31-19)16-6-4-8-18(23)10-16/h3-10,14,19H,11-13H2,1-2H3,(H,27,30)/t19-/m0/s1.
What are the key properties of 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 437.44 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 93308160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).