1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea

C20H20F3N3O4 — CID 59652493

IUPAC1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27)
InChIKeyOVQYOJWDWSBWGQ-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.07
Rot. Bonds6

About 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea

1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 59652493) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID59652493
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27)
InChIKeyOVQYOJWDWSBWGQ-UHFFFAOYSA-N
XLogP3.07
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

(5S)-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 1364720
3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 2881249
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 59652669
1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-naphthalen-1-ylurea
CID 25029773
N-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652423
1-(2-fluorophenyl)-3-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652670
3-[4-[[(4-methylphenyl)methylamino]methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 59652618
3-[4-(methoxymethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
CID 155744106
4-(dimethylamino)-N-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]benzamide
CID 59652547
1-benzyl-3-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]urea
CID 59652464
N-[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 59652657
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 25030251

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea (CID 59652493) is 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1.
What is the InChIKey of 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is OVQYOJWDWSBWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-29-16-8-4-14(5-9-16)12-25-18(27)24-11-13-2-6-15(7-3-13)17-10-19(28,30-26-17)20(21,22)23/h2-9,28H,10-12H2,1H3,(H2,24,25,27).
What are the key properties of 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 423.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 59652493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).