4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

C24H30F3N5OS — CID 137440695

IUPAC4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCOC1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)C1
InChIInChI=1S/C24H30F3N5OS/c1-33-20-9-12-31(17-20)15-19-16-32(30-29-19)11-4-2-3-5-13-34-23-8-10-28-22-14-18(24(25,26)27)6-7-21(22)23/h6-8,10,14,16,20H,2-5,9,11-13,15,17H2,1H3
InChIKeyGNIPOVKXYNGLLU-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.42
Rot. Bonds11

About 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline

4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 137440695) has the molecular formula C24H30F3N5OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID137440695
Molecular FormulaC24H30F3N5OS
Molecular Weight493.60 g/mol
Exact Mass493.21
IUPAC Name4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESCOC1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)C1
InChIInChI=1S/C24H30F3N5OS/c1-33-20-9-12-31(17-20)15-19-16-32(30-29-19)11-4-2-3-5-13-34-23-8-10-28-22-14-18(24(25,26)27)6-7-21(22)23/h6-8,10,14,16,20H,2-5,9,11-13,15,17H2,1H3
InChIKeyGNIPOVKXYNGLLU-UHFFFAOYSA-N
XLogP5.42
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline with MolForge

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Related Compounds

2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 137440725
N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
CID 137440635
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
CID 137440676
1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440800
1-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440777
5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
CID 15951590
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
CID 169178149
piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
CID 137440810
N-[1-(2-methoxyethyl)piperidin-4-yl]-7-(trifluoromethyl)quinolin-4-amine
CID 133404980
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
4-[4-(2-methoxyethoxy)piperidin-1-yl]-7-(trifluoromethyl)quinoline
CID 133448497

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline (CID 137440695) is 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is COC1CCN(Cc2cn(CCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)nn2)C1.
What is the InChIKey of 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is GNIPOVKXYNGLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5OS/c1-33-20-9-12-31(17-20)15-19-16-32(30-29-19)11-4-2-3-5-13-34-23-8-10-28-22-14-18(24(25,26)27)6-7-21(22)23/h6-8,10,14,16,20H,2-5,9,11-13,15,17H2,1H3.
What are the key properties of 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline?
4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 493.60 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 137440695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).