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

C22H16ClF3N4O2 — CID 71580413

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea
SMILESCOc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-20-4-2-3-19-16(20)12-27-30(19)15-8-5-13(6-9-15)28-21(31)29-14-7-10-18(23)17(11-14)22(24,25)26/h2-12H,1H3,(H2,28,29,31)
InChIKeyDIHWAKFRJGXELM-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.35
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea (PubChem CID 71580413) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea
PubChem CID71580413
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea
SMILESCOc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O2/c1-32-20-4-2-3-19-16(20)12-27-30(19)15-8-5-13(6-9-15)28-21(31)29-14-7-10-18(23)17(11-14)22(24,25)26/h2-12H,1H3,(H2,28,29,31)
InChIKeyDIHWAKFRJGXELM-UHFFFAOYSA-N
XLogP6.35
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea (CID 71580413) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea is COc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea?
The InChIKey is DIHWAKFRJGXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c1-32-20-4-2-3-19-16(20)12-27-30(19)15-8-5-13(6-9-15)28-21(31)29-14-7-10-18(23)17(11-14)22(24,25)26/h2-12H,1H3,(H2,28,29,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea has a molecular weight of 460.84 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methoxyindazol-1-yl)phenyl]urea is sourced from PubChem (CID 71580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).