2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C18H19ClF3N3OS — CID 44535207

IUPAC2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2ccc(C(F)(F)F)s2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)16-7-6-12(26-16)11-22-8-3-9-23-17-10-15(25)13-4-1-2-5-14(13)24-17;/h1-2,4-7,10,22H,3,8-9,11H2,(H2,23,24,25);1H
InChIKeyYPMBLLHXZMLBDT-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.62
Rot. Bonds7

About 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535207) has the molecular formula C18H19ClF3N3OS and a molecular weight of 417.88 g/mol. Its IUPAC name is 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535207
Molecular FormulaC18H19ClF3N3OS
Molecular Weight417.88 g/mol
Exact Mass417.09
IUPAC Name2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2ccc(C(F)(F)F)s2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)16-7-6-12(26-16)11-22-8-3-9-23-17-10-15(25)13-4-1-2-5-14(13)24-17;/h1-2,4-7,10,22H,3,8-9,11H2,(H2,23,24,25);1H
InChIKeyYPMBLLHXZMLBDT-UHFFFAOYSA-N
XLogP4.62
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535207) is 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2ccc(C(F)(F)F)s2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is YPMBLLHXZMLBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS.ClH/c19-18(20,21)16-7-6-12(26-16)11-22-8-3-9-23-17-10-15(25)13-4-1-2-5-14(13)24-17;/h1-2,4-7,10,22H,3,8-9,11H2,(H2,23,24,25);1H.
What are the key properties of 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 417.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).