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

C22H13ClF6N4O — CID 53492174

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF6N4O/c23-18-9-6-13(10-17(18)22(27,28)29)32-20(34)31-12-4-7-14(8-5-12)33-19-3-1-2-16(21(24,25)26)15(19)11-30-33/h1-11H,(H2,31,32,34)
InChIKeyUWIDNRCPFSSTQY-UHFFFAOYSA-N
MW498.81 g/mol
LogP7.36
Rot. Bonds3

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea (PubChem CID 53492174) has the molecular formula C22H13ClF6N4O and a molecular weight of 498.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea
PubChem CID53492174
Molecular FormulaC22H13ClF6N4O
Molecular Weight498.81 g/mol
Exact Mass498.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(-n2ncc3c(C(F)(F)F)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF6N4O/c23-18-9-6-13(10-17(18)22(27,28)29)32-20(34)31-12-4-7-14(8-5-12)33-19-3-1-2-16(21(24,25)26)15(19)11-30-33/h1-11H,(H2,31,32,34)
InChIKeyUWIDNRCPFSSTQY-UHFFFAOYSA-N
XLogP7.36
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 57.36
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-(trifluoromethyl)indazol-1-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea (CID 53492174) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea is O=C(Nc1ccc(-n2ncc3c(C(F)(F)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-(trifluoromethyl)indazol-1-yl]phenyl]urea?
The InChIKey is UWIDNRCPFSSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N4O/c23-18-9-6-13(10-17(18)22(27,28)29)32-20(34)31-12-4-7-14(8-5-12)33-19-3-1-2-16(21(24,25)26)15(19)11-30-33/h1-11H,(H2,31,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)indazol-1-yl]phenyl]urea has a molecular weight of 498.81 g/mol, XLogP of 7.36, 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-(trifluoromethyl)indazol-1-yl]phenyl]urea is sourced from PubChem (CID 53492174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).