6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide

C18H11BrClF3N2O2 — CID 174987399

IUPAC6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11BrClF3N2O2/c1-9-15(13-8-10(19)2-7-14(13)25-16(9)20)17(26)24-11-3-5-12(6-4-11)27-18(21,22)23/h2-8H,1H3,(H,24,26)
InChIKeyNLILSVDPLKYKQM-UHFFFAOYSA-N
MW459.65 g/mol
LogP6.11
Rot. Bonds3

About 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide

6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide (PubChem CID 174987399) has the molecular formula C18H11BrClF3N2O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
PubChem CID174987399
Molecular FormulaC18H11BrClF3N2O2
Molecular Weight459.65 g/mol
Exact Mass457.96
IUPAC Name6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide
SMILESCc1c(Cl)nc2ccc(Br)cc2c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H11BrClF3N2O2/c1-9-15(13-8-10(19)2-7-14(13)25-16(9)20)17(26)24-11-3-5-12(6-4-11)27-18(21,22)23/h2-8H,1H3,(H,24,26)
InChIKeyNLILSVDPLKYKQM-UHFFFAOYSA-N
XLogP6.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide (CID 174987399) is 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide is Cc1c(Cl)nc2ccc(Br)cc2c1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide?
The InChIKey is NLILSVDPLKYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF3N2O2/c1-9-15(13-8-10(19)2-7-14(13)25-16(9)20)17(26)24-11-3-5-12(6-4-11)27-18(21,22)23/h2-8H,1H3,(H,24,26).
What are the key properties of 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide?
6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide has a molecular weight of 459.65 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 174987399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).