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

C18H18F3N3OS — CID 91800833

IUPAC2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS/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)
InChIKeySSEFBZUXINYJEA-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.20
Rot. Bonds7

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

2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 91800833) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
PubChem CID91800833
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
SMILESO=c1cc(NCCCNCc2cc(C(F)(F)F)cs2)[nH]c2ccccc12
InChIInChI=1S/C18H18F3N3OS/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)
InChIKeySSEFBZUXINYJEA-UHFFFAOYSA-N
XLogP4.20
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.20
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-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one (CID 91800833) is 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one is 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?
The InChIKey is SSEFBZUXINYJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/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).
What are the key properties of 2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[[4-(trifluoromethyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 381.42 g/mol, XLogP of 4.20, 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 is sourced from PubChem (CID 91800833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).