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

C18H20Cl2F3N3OS — CID 91800832

IUPAC2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS.2ClH/c19-18(20,21)12-8-13(26-11-12)10-22-6-3-7-23-17-9-16(25)14-4-1-2-5-15(14)24-17;;/h1-2,4-5,8-9,11,22H,3,6-7,10H2,(H2,23,24,25);2*1H
InChIKeyPCIRNJWONYJHDH-UHFFFAOYSA-N
MW454.35 g/mol
LogP5.04
Rot. Bonds7

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

2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (PubChem CID 91800832) has the molecular formula C18H20Cl2F3N3OS and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
PubChem CID91800832
Molecular FormulaC18H20Cl2F3N3OS
Molecular Weight454.35 g/mol
Exact Mass453.07
IUPAC Name2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCl.Cl.O=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS.2ClH/c19-18(20,21)12-8-13(26-11-12)10-22-6-3-7-23-17-9-16(25)14-4-1-2-5-15(14)24-17;;/h1-2,4-5,8-9,11,22H,3,6-7,10H2,(H2,23,24,25);2*1H
InChIKeyPCIRNJWONYJHDH-UHFFFAOYSA-N
XLogP5.04
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride with MolForge

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Related Compounds

Bederocin
CID 9868368
2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
N-(1-Ethyl-4-oxo-3-thiophen-2-yl-1,4-dihydro-quinolin-2-yl)-isobutyramide
CID 1860237
2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one
CID 44533554
2-[2-[[[3-(trifluoromethylsulfanyl)phenyl]methylamino]methyl]pentylamino]-1H-quinolin-4-one
CID 44533565
N-[1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl]propanamide
CID 666544
N-(1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)thiophene-2-carboxamide
CID 667054
N-(1-ethyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)-2-fluorobenzamide
CID 1834990
N-(1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)hexanamide
CID 1871652
2-fluoro-N-[1-methyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl]benzamide
CID 1960025
N-(1-ethyl-4-oxo-3-(thiophen-2-yl)-1,4-dihydroquinolin-2-yl)benzamide
CID 2029924
4-Methyl-N-(1-methyl-4-oxo-3-thiophen-2-yl-1,4-dihydro-quinolin-2-yl)-benzamide
CID 2030485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The IUPAC name of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (CID 91800832) is 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The canonical SMILES for 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is Cl.Cl.O=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The InChIKey is PCIRNJWONYJHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS.2ClH/c19-18(20,21)12-8-13(26-11-12)10-22-6-3-7-23-17-9-16(25)14-4-1-2-5-15(14)24-17;;/h1-2,4-5,8-9,11,22H,3,6-7,10H2,(H2,23,24,25);2*1H.
What are the key properties of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride has a molecular weight of 454.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is sourced from PubChem (CID 91800832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).