N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine

C23H25ClF3N3O — CID 46889027

IUPACN-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H25ClF3N3O/c1-2-13-30(16-17-6-3-4-7-22(17)31-23(25,26)27)14-5-11-28-20-10-12-29-21-15-18(24)8-9-19(20)21/h3-4,6-10,12,15H,2,5,11,13-14,16H2,1H3,(H,28,29)
InChIKeyMKRASZNHEPBMOR-UHFFFAOYSA-N
MW451.92 g/mol
LogP6.50
Rot. Bonds10

About N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (PubChem CID 46889027) has the molecular formula C23H25ClF3N3O and a molecular weight of 451.92 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
PubChem CID46889027
Molecular FormulaC23H25ClF3N3O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C23H25ClF3N3O/c1-2-13-30(16-17-6-3-4-7-22(17)31-23(25,26)27)14-5-11-28-20-10-12-29-21-15-18(24)8-9-19(20)21/h3-4,6-10,12,15H,2,5,11,13-14,16H2,1H3,(H,28,29)
InChIKeyMKRASZNHEPBMOR-UHFFFAOYSA-N
XLogP6.50
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
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 N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (CID 46889027) is N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1OC(F)(F)F.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
The InChIKey is MKRASZNHEPBMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O/c1-2-13-30(16-17-6-3-4-7-22(17)31-23(25,26)27)14-5-11-28-20-10-12-29-21-15-18(24)8-9-19(20)21/h3-4,6-10,12,15H,2,5,11,13-14,16H2,1H3,(H,28,29).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine has a molecular weight of 451.92 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-propyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 46889027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).