1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one

C22H26F3NO2S — CID 147780105

IUPAC1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)CC1CCOCC1
InChIInChI=1S/C22H26F3NO2S/c23-22(24,25)17-5-6-19-20(15-17)26-10-7-21(19)29-13-3-1-2-4-18(27)14-16-8-11-28-12-9-16/h5-7,10,15-16H,1-4,8-9,11-14H2
InChIKeyHHPXSDIJSWMPED-UHFFFAOYSA-N
MW425.52 g/mol
LogP6.29
Rot. Bonds9

About 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one

1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one (PubChem CID 147780105) has the molecular formula C22H26F3NO2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
PubChem CID147780105
Molecular FormulaC22H26F3NO2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)CC1CCOCC1
InChIInChI=1S/C22H26F3NO2S/c23-22(24,25)17-5-6-19-20(15-17)26-10-7-21(19)29-13-3-1-2-4-18(27)14-16-8-11-28-12-9-16/h5-7,10,15-16H,1-4,8-9,11-14H2
InChIKeyHHPXSDIJSWMPED-UHFFFAOYSA-N
XLogP6.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[[3-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]imidazol-4-yl]methyl]morpholine
CID 137440676
piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
CID 137440810
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
CID 137440816
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
1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
CID 10758107
4-[6-[4-[(3-methoxypyrrolidin-1-yl)methyl]triazol-1-yl]hexylsulfanyl]-7-(trifluoromethyl)quinoline
CID 137440695
tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
CID 169178149
N-[3-(oxan-4-yloxy)propyl]-7-(trifluoromethyl)quinolin-4-amine
CID 133402360

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one?
The IUPAC name of 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one (CID 147780105) is 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one is O=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one?
The InChIKey is HHPXSDIJSWMPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO2S/c23-22(24,25)17-5-6-19-20(15-17)26-10-7-21(19)29-13-3-1-2-4-18(27)14-16-8-11-28-12-9-16/h5-7,10,15-16H,1-4,8-9,11-14H2.
What are the key properties of 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one?
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one has a molecular weight of 425.52 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one is sourced from PubChem (CID 147780105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).