1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C26H18ClF3N6O3 — CID 162132207

IUPAC1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-c1cnoc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H18ClF3N6O3/c1-15-3-2-4-21(27)22(15)20-13-32-39-24(20)34-25(37)33-17-7-5-16(6-8-17)23-31-14-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37)
InChIKeyZIUPWXFFOPWDAU-UHFFFAOYSA-N
MW554.92 g/mol
LogP7.09
Rot. Bonds6

About 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 162132207) has the molecular formula C26H18ClF3N6O3 and a molecular weight of 554.92 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID162132207
Molecular FormulaC26H18ClF3N6O3
Molecular Weight554.92 g/mol
Exact Mass554.11
IUPAC Name1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-c1cnoc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H18ClF3N6O3/c1-15-3-2-4-21(27)22(15)20-13-32-39-24(20)34-25(37)33-17-7-5-16(6-8-17)23-31-14-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37)
InChIKeyZIUPWXFFOPWDAU-UHFFFAOYSA-N
XLogP7.09
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 158724074
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89381997
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219
1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 121429667
2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677276
(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide
CID 89391612
(1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89391600
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
1-[(2-ethylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487877
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 162132207) is 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(Cl)c1-c1cnoc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is ZIUPWXFFOPWDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O3/c1-15-3-2-4-21(27)22(15)20-13-32-39-24(20)34-25(37)33-17-7-5-16(6-8-17)23-31-14-36(35-23)18-9-11-19(12-10-18)38-26(28,29)30/h2-14H,1H3,(H2,33,34,37).
What are the key properties of 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 554.92 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 162132207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).