1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea

C18H13ClF3N3O — CID 53319754

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C18H13ClF3N3O/c1-10-8-16(12-4-2-3-5-15(12)23-10)25-17(26)24-11-6-7-14(19)13(9-11)18(20,21)22/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyCVSOPPYMGJDQET-UHFFFAOYSA-N
MW379.77 g/mol
LogP5.86
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 53319754) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID53319754
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C18H13ClF3N3O/c1-10-8-16(12-4-2-3-5-15(12)23-10)25-17(26)24-11-6-7-14(19)13(9-11)18(20,21)22/h2-9H,1H3,(H2,23,24,25,26)
InChIKeyCVSOPPYMGJDQET-UHFFFAOYSA-N
XLogP5.86
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.77
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea (CID 53319754) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is CVSOPPYMGJDQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-10-8-16(12-4-2-3-5-15(12)23-10)25-17(26)24-11-6-7-14(19)13(9-11)18(20,21)22/h2-9H,1H3,(H2,23,24,25,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 379.77 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 53319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).