1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one

C20H23F3N2O2S — CID 137440800

IUPAC1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCOCC1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)15-5-6-16-17(14-15)24-8-7-18(16)28-13-3-1-2-4-19(26)25-9-11-27-12-10-25/h5-8,14H,1-4,9-13H2
InChIKeyOSJLVXKBGGBHFQ-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.76
Rot. Bonds7

About 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one

1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one (PubChem CID 137440800) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
PubChem CID137440800
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
SMILESO=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCOCC1
InChIInChI=1S/C20H23F3N2O2S/c21-20(22,23)15-5-6-16-17(14-15)24-8-7-18(16)28-13-3-1-2-4-19(26)25-9-11-27-12-10-25/h5-8,14H,1-4,9-13H2
InChIKeyOSJLVXKBGGBHFQ-UHFFFAOYSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.76
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-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one
CID 137440777
1-(oxan-4-yl)-7-[7-(trifluoromethyl)quinolin-4-yl]sulfanylheptan-2-one
CID 147780105
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
2-methyl-1-[4-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 137440725
4-[[4-oxo-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-2-yl]methyl]morpholin-3-one
CID 137440678
tert-butyl 4-[2-methyl-4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]benzoyl]piperazine-1-carboxylate
CID 169178149
2-(morpholin-4-ylmethyl)-5-[2-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethoxy]ethoxy]pyran-4-one
CID 10324061
N-[[1-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexyl]triazol-4-yl]methyl]benzamide
CID 137440635
5-(piperidin-1-ylmethyl)-2-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]aniline
CID 15951590
2-(methylaminomethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one
CID 137440816
morpholin-4-yl-[4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]methanone
CID 164580422

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The IUPAC name of 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one (CID 137440800) is 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The canonical SMILES for 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one is O=C(CCCCCSc1ccnc2cc(C(F)(F)F)ccc12)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
The InChIKey is OSJLVXKBGGBHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c21-20(22,23)15-5-6-16-17(14-15)24-8-7-18(16)28-13-3-1-2-4-19(26)25-9-11-27-12-10-25/h5-8,14H,1-4,9-13H2.
What are the key properties of 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one?
1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexan-1-one is sourced from PubChem (CID 137440800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).