1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea

C24H17ClF3N3O — CID 10049684

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3c(F)cc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H17ClF3N3O/c1-12-7-13(2)22-16(8-12)21(15-5-3-4-6-17(15)25)20(11-29-22)30-24(32)31-23-18(27)9-14(26)10-19(23)28/h3-11H,1-2H3,(H2,30,31,32)
InChIKeySJMJDMQSMSNGSP-UHFFFAOYSA-N
MW455.87 g/mol
LogP7.23
Rot. Bonds3

About 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 10049684) has the molecular formula C24H17ClF3N3O and a molecular weight of 455.87 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID10049684
Molecular FormulaC24H17ClF3N3O
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3c(F)cc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H17ClF3N3O/c1-12-7-13(2)22-16(8-12)21(15-5-3-4-6-17(15)25)20(11-29-22)30-24(32)31-23-18(27)9-14(26)10-19(23)28/h3-11H,1-2H3,(H2,30,31,32)
InChIKeySJMJDMQSMSNGSP-UHFFFAOYSA-N
XLogP7.23
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea (CID 10049684) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea is Cc1cc(C)c2ncc(NC(=O)Nc3c(F)cc(F)cc3F)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is SJMJDMQSMSNGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O/c1-12-7-13(2)22-16(8-12)21(15-5-3-4-6-17(15)25)20(11-29-22)30-24(32)31-23-18(27)9-14(26)10-19(23)28/h3-11H,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 455.87 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 10049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).