1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea

C21H22Cl2FN3O2 — CID 42669740

IUPAC1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C21H22Cl2FN3O2/c1-13(2)25-21(28)27(11-14-3-6-16(24)7-4-14)12-17-10-20(26-29-17)15-5-8-18(22)19(23)9-15/h3-9,13,17H,10-12H2,1-2H3,(H,25,28)
InChIKeyHNPQFXLCBHRJQK-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.25
Rot. Bonds6

About 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea

1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea (PubChem CID 42669740) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
PubChem CID42669740
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C21H22Cl2FN3O2/c1-13(2)25-21(28)27(11-14-3-6-16(24)7-4-14)12-17-10-20(26-29-17)15-5-8-18(22)19(23)9-15/h3-9,13,17H,10-12H2,1-2H3,(H,25,28)
InChIKeyHNPQFXLCBHRJQK-UHFFFAOYSA-N
XLogP5.25
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2,4-difluorophenyl)methyl]-3-ethylurea
CID 93308079
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
1-benzyl-3-propan-2-yl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 46137998
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-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methyl-N-propylpropanamide
CID 42815804
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816114
(2R)-1-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98629786
N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 97473530
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3-dimethylbutanamide
CID 42816043
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717
N-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2,4-difluorophenyl)methyl]-2-fluorobenzamide
CID 42815801
N-[(3-chlorophenyl)methyl]-N-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluorobenzamide
CID 93307595

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea (CID 42669740) is 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1ccc(F)cc1)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
The InChIKey is HNPQFXLCBHRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c1-13(2)25-21(28)27(11-14-3-6-16(24)7-4-14)12-17-10-20(26-29-17)15-5-8-18(22)19(23)9-15/h3-9,13,17H,10-12H2,1-2H3,(H,25,28).
What are the key properties of 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea?
1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea has a molecular weight of 438.33 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 42669740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).