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

C22H16ClF3N4O — CID 53492242

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea
SMILESCc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O/c1-13-3-2-4-20-17(13)12-27-30(20)16-8-5-14(6-9-16)28-21(31)29-15-7-10-19(23)18(11-15)22(24,25)26/h2-12H,1H3,(H2,28,29,31)
InChIKeyZTPBCWMMOOVAIY-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.65
Rot. Bonds3

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea (PubChem CID 53492242) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea
PubChem CID53492242
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea
SMILESCc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H16ClF3N4O/c1-13-3-2-4-20-17(13)12-27-30(20)16-8-5-14(6-9-16)28-21(31)29-15-7-10-19(23)18(11-15)22(24,25)26/h2-12H,1H3,(H2,28,29,31)
InChIKeyZTPBCWMMOOVAIY-UHFFFAOYSA-N
XLogP6.65
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.65
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-methylindazol-1-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea (CID 53492242) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea is Cc1cccc2c1cnn2-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-methylindazol-1-yl)phenyl]urea?
The InChIKey is ZTPBCWMMOOVAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-13-3-2-4-20-17(13)12-27-30(20)16-8-5-14(6-9-16)28-21(31)29-15-7-10-19(23)18(11-15)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-methylindazol-1-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylindazol-1-yl)phenyl]urea has a molecular weight of 444.84 g/mol, XLogP of 6.65, 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-methylindazol-1-yl)phenyl]urea is sourced from PubChem (CID 53492242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).