4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride

C27H33Cl2F3N2O3S — CID 15952953

IUPAC4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride
SMILESCOc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl
InChIInChI=1S/C27H31F3N2O3S.2ClH/c1-33-25-17-20(19-32-11-14-34-15-12-32)5-8-24(25)35-13-3-2-4-16-36-26-9-10-31-23-18-21(27(28,29)30)6-7-22(23)26;;/h5-10,17-18H,2-4,11-16,19H2,1H3;2*1H
InChIKeyREFOTRNQPGBJCK-UHFFFAOYSA-N
MW593.54 g/mol
LogP7.28
Rot. Bonds11

About 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride

4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride (PubChem CID 15952953) has the molecular formula C27H33Cl2F3N2O3S and a molecular weight of 593.54 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride.

Molecular Properties

Compound Name4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride
PubChem CID15952953
Molecular FormulaC27H33Cl2F3N2O3S
Molecular Weight593.54 g/mol
Exact Mass592.15
IUPAC Name4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride
SMILESCOc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl
InChIInChI=1S/C27H31F3N2O3S.2ClH/c1-33-25-17-20(19-32-11-14-34-15-12-32)5-8-24(25)35-13-3-2-4-16-36-26-9-10-31-23-18-21(27(28,29)30)6-7-22(23)26;;/h5-10,17-18H,2-4,11-16,19H2,1H3;2*1H
InChIKeyREFOTRNQPGBJCK-UHFFFAOYSA-N
XLogP7.28
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride?
The IUPAC name of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride (CID 15952953) is 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride.
What is the SMILES notation for 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride?
The canonical SMILES for 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride is COc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.Cl.Cl.
What is the InChIKey of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride?
The InChIKey is REFOTRNQPGBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3S.2ClH/c1-33-25-17-20(19-32-11-14-34-15-12-32)5-8-24(25)35-13-3-2-4-16-36-26-9-10-31-23-18-21(27(28,29)30)6-7-22(23)26;;/h5-10,17-18H,2-4,11-16,19H2,1H3;2*1H.
What are the key properties of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride?
4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride has a molecular weight of 593.54 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine;dihydrochloride is sourced from PubChem (CID 15952953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).