1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H28F3N5O2 — CID 118675047

IUPAC1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCC(C)CC(C)c1ccccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H28F3N5O2/c1-18(2)16-19(3)24-6-4-5-7-25(24)34-27(37)33-21-10-8-20(9-11-21)26-32-17-36(35-26)22-12-14-23(15-13-22)38-28(29,30)31/h4-15,17-19H,16H2,1-3H3,(H2,33,34,37)
InChIKeyPNGLCCYBGONDMF-UHFFFAOYSA-N
MW523.56 g/mol
LogP7.63
Rot. Bonds8

About 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 118675047) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID118675047
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Name1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCC(C)CC(C)c1ccccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H28F3N5O2/c1-18(2)16-19(3)24-6-4-5-7-25(24)34-27(37)33-21-10-8-20(9-11-21)26-32-17-36(35-26)22-12-14-23(15-13-22)38-28(29,30)31/h4-15,17-19H,16H2,1-3H3,(H2,33,34,37)
InChIKeyPNGLCCYBGONDMF-UHFFFAOYSA-N
XLogP7.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 118675047) is 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CC(C)CC(C)c1ccccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is PNGLCCYBGONDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-18(2)16-19(3)24-6-4-5-7-25(24)34-27(37)33-21-10-8-20(9-11-21)26-32-17-36(35-26)22-12-14-23(15-13-22)38-28(29,30)31/h4-15,17-19H,16H2,1-3H3,(H2,33,34,37).
What are the key properties of 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 523.56 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpentan-2-yl)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 118675047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).