7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride

C22H18ClF3N4O2 — CID 44529503

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C22H17F3N4O2.ClH/c1-11-19(12(2)31-29-11)13-3-8-16-18(9-13)27-10-17(21(26)30)20(16)28-15-6-4-14(5-7-15)22(23,24)25;/h3-10H,1-2H3,(H2,26,30)(H,27,28);1H
InChIKeyIKACDCHQDBIKJY-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.79
Rot. Bonds4

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride

7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride (PubChem CID 44529503) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
PubChem CID44529503
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)c(C(N)=O)cnc2c1.Cl
InChIInChI=1S/C22H17F3N4O2.ClH/c1-11-19(12(2)31-29-11)13-3-8-16-18(9-13)27-10-17(21(26)30)20(16)28-15-6-4-14(5-7-15)22(23,24)25;/h3-10H,1-2H3,(H2,26,30)(H,27,28);1H
InChIKeyIKACDCHQDBIKJY-UHFFFAOYSA-N
XLogP5.79
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride (CID 44529503) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccc(C(F)(F)F)cc3)c(C(N)=O)cnc2c1.Cl.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
The InChIKey is IKACDCHQDBIKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2.ClH/c1-11-19(12(2)31-29-11)13-3-8-16-18(9-13)27-10-17(21(26)30)20(16)28-15-6-4-14(5-7-15)22(23,24)25;/h3-10H,1-2H3,(H2,26,30)(H,27,28);1H.
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride has a molecular weight of 462.86 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).