2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide

C25H16ClF4N5O — CID 134132426

IUPAC2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ncccc3c21
InChIInChI=1S/C25H16ClF4N5O/c1-35-22-15-7-4-10-31-20(15)16(23(36)32-14-6-2-5-13(11-14)25(28,29)30)12-19(22)33-24(35)34-21-17(26)8-3-9-18(21)27/h2-12H,1H3,(H,32,36)(H,33,34)
InChIKeyQHNDTJXPCKDOAM-UHFFFAOYSA-N
MW513.88 g/mol
LogP6.93
Rot. Bonds4

About 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide

2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide (PubChem CID 134132426) has the molecular formula C25H16ClF4N5O and a molecular weight of 513.88 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide
PubChem CID134132426
Molecular FormulaC25H16ClF4N5O
Molecular Weight513.88 g/mol
Exact Mass513.10
IUPAC Name2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ncccc3c21
InChIInChI=1S/C25H16ClF4N5O/c1-35-22-15-7-4-10-31-20(15)16(23(36)32-14-6-2-5-13(11-14)25(28,29)30)12-19(22)33-24(35)34-21-17(26)8-3-9-18(21)27/h2-12H,1H3,(H,32,36)(H,33,34)
InChIKeyQHNDTJXPCKDOAM-UHFFFAOYSA-N
XLogP6.93
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.88
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide (CID 134132426) is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ncccc3c21.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide?
The InChIKey is QHNDTJXPCKDOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N5O/c1-35-22-15-7-4-10-31-20(15)16(23(36)32-14-6-2-5-13(11-14)25(28,29)30)12-19(22)33-24(35)34-21-17(26)8-3-9-18(21)27/h2-12H,1H3,(H,32,36)(H,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide has a molecular weight of 513.88 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[4,5-f]quinoline-5-carboxamide is sourced from PubChem (CID 134132426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).