1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea

C30H23F4N5O3 — CID 83275149

IUPAC1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3nc(OCc4ccc(F)cc4)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H23F4N5O3/c1-41-26-16-12-24(13-17-26)36-28(40)35-23-10-14-25(15-11-23)39-27(20-4-6-21(7-5-20)30(32,33)34)37-29(38-39)42-18-19-2-8-22(31)9-3-19/h2-17H,18H2,1H3,(H2,35,36,40)
InChIKeyPXPVZJDXINAREB-UHFFFAOYSA-N
MW577.54 g/mol
LogP7.32
Rot. Bonds8

About 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 83275149) has the molecular formula C30H23F4N5O3 and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID83275149
Molecular FormulaC30H23F4N5O3
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Name1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3nc(OCc4ccc(F)cc4)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H23F4N5O3/c1-41-26-16-12-24(13-17-26)36-28(40)35-23-10-14-25(15-11-23)39-27(20-4-6-21(7-5-20)30(32,33)34)37-29(38-39)42-18-19-2-8-22(31)9-3-19/h2-17H,18H2,1H3,(H2,35,36,40)
InChIKeyPXPVZJDXINAREB-UHFFFAOYSA-N
XLogP7.32
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 83275149) is 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-n3nc(OCc4ccc(F)cc4)nc3-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is PXPVZJDXINAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N5O3/c1-41-26-16-12-24(13-17-26)36-28(40)35-23-10-14-25(15-11-23)39-27(20-4-6-21(7-5-20)30(32,33)34)37-29(38-39)42-18-19-2-8-22(31)9-3-19/h2-17H,18H2,1H3,(H2,35,36,40).
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 577.54 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 83275149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).