1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea

C21H13ClF4N4O — CID 53492244

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF4N4O/c22-17-9-6-13(10-16(17)21(24,25)26)29-20(31)28-12-4-7-14(8-5-12)30-19-3-1-2-18(23)15(19)11-27-30/h1-11H,(H2,28,29,31)
InChIKeyPXCJKTFVIVLULR-UHFFFAOYSA-N
MW448.81 g/mol
LogP6.48
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea (PubChem CID 53492244) has the molecular formula C21H13ClF4N4O and a molecular weight of 448.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea
PubChem CID53492244
Molecular FormulaC21H13ClF4N4O
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H13ClF4N4O/c22-17-9-6-13(10-16(17)21(24,25)26)29-20(31)28-12-4-7-14(8-5-12)30-19-3-1-2-18(23)15(19)11-27-30/h1-11H,(H2,28,29,31)
InChIKeyPXCJKTFVIVLULR-UHFFFAOYSA-N
XLogP6.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.81
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea (CID 53492244) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea is O=C(Nc1ccc(-n2ncc3c(F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea?
The InChIKey is PXCJKTFVIVLULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N4O/c22-17-9-6-13(10-16(17)21(24,25)26)29-20(31)28-12-4-7-14(8-5-12)30-19-3-1-2-18(23)15(19)11-27-30/h1-11H,(H2,28,29,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea has a molecular weight of 448.81 g/mol, XLogP of 6.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-fluoroindazol-1-yl)phenyl]urea is sourced from PubChem (CID 53492244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).