1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea

C24H16ClF3N4O2 — CID 71533511

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea
SMILESCc1cnc2ccc(C(=O)c3cccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3)cc2n1
InChIInChI=1S/C24H16ClF3N4O2/c1-13-12-29-20-8-5-15(10-21(20)30-13)22(33)14-3-2-4-16(9-14)31-23(34)32-17-6-7-18(19(25)11-17)24(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyFSGSQKAFHSNSLE-UHFFFAOYSA-N
MW484.87 g/mol
LogP6.49
Rot. Bonds4

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea (PubChem CID 71533511) has the molecular formula C24H16ClF3N4O2 and a molecular weight of 484.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea
PubChem CID71533511
Molecular FormulaC24H16ClF3N4O2
Molecular Weight484.87 g/mol
Exact Mass484.09
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea
SMILESCc1cnc2ccc(C(=O)c3cccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3)cc2n1
InChIInChI=1S/C24H16ClF3N4O2/c1-13-12-29-20-8-5-15(10-21(20)30-13)22(33)14-3-2-4-16(9-14)31-23(34)32-17-6-7-18(19(25)11-17)24(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyFSGSQKAFHSNSLE-UHFFFAOYSA-N
XLogP6.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea (CID 71533511) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea is Cc1cnc2ccc(C(=O)c3cccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3)cc2n1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea?
The InChIKey is FSGSQKAFHSNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O2/c1-13-12-29-20-8-5-15(10-21(20)30-13)22(33)14-3-2-4-16(9-14)31-23(34)32-17-6-7-18(19(25)11-17)24(26,27)28/h2-12H,1H3,(H2,31,32,34).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea has a molecular weight of 484.87 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-(3-methylquinoxaline-6-carbonyl)phenyl]urea is sourced from PubChem (CID 71533511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).