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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).