propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride

C20H19ClF3N3O3 — CID 146063577

IUPACpropan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride
SMILESCc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)C)cnc2n1.Cl
InChIInChI=1S/C20H18F3N3O3.ClH/c1-11(2)28-19(27)16-10-24-18-15(9-4-12(3)25-18)17(16)26-13-5-7-14(8-6-13)29-20(21,22)23;/h4-11H,1-3H3,(H,24,25,26);1H
InChIKeyVTWCSWDRSLSETN-UHFFFAOYSA-N
MW441.84 g/mol
LogP5.57
Rot. Bonds5

About propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride

propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride (PubChem CID 146063577) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride
PubChem CID146063577
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Namepropan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride
SMILESCc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)C)cnc2n1.Cl
InChIInChI=1S/C20H18F3N3O3.ClH/c1-11(2)28-19(27)16-10-24-18-15(9-4-12(3)25-18)17(16)26-13-5-7-14(8-6-13)29-20(21,22)23;/h4-11H,1-3H3,(H,24,25,26);1H
InChIKeyVTWCSWDRSLSETN-UHFFFAOYSA-N
XLogP5.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-(4-ethoxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132137
propan-2-yl 4-(4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132109
propan-2-yl 4-(4-hydroxyanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063594
propan-2-yl 4-(4-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063615
propan-2-yl 4-(4-ethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063613
propan-2-yl 4-(4-cyanoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063553
methyl 7-methyl-4-[3-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132058
propan-2-yl 4-(2,4-dimethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132129
methyl 4-(4-bromoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132036
methyl 4-(3,4-dimethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132016
propyl 4-(4-chloroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063644
ethyl 4-(3-fluoro-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063486

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride (CID 146063577) is propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride is Cc1ccc2c(Nc3ccc(OC(F)(F)F)cc3)c(C(=O)OC(C)C)cnc2n1.Cl.
What is the InChIKey of propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride?
The InChIKey is VTWCSWDRSLSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3.ClH/c1-11(2)28-19(27)16-10-24-18-15(9-4-12(3)25-18)17(16)26-13-5-7-14(8-6-13)29-20(21,22)23;/h4-11H,1-3H3,(H,24,25,26);1H.
What are the key properties of propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride?
propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride has a molecular weight of 441.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-4-[4-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 146063577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).