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

C27H31F3N2O3S — CID 15952954

IUPAC4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine
SMILESCOc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H31F3N2O3S/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
InChIKeyUXJNAOCYJAHOQR-UHFFFAOYSA-N
MW520.62 g/mol
LogP6.44
Rot. Bonds11

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

4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine (PubChem CID 15952954) has the molecular formula C27H31F3N2O3S and a molecular weight of 520.62 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine
PubChem CID15952954
Molecular FormulaC27H31F3N2O3S
Molecular Weight520.62 g/mol
Exact Mass520.20
IUPAC Name4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine
SMILESCOc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C27H31F3N2O3S/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
InChIKeyUXJNAOCYJAHOQR-UHFFFAOYSA-N
XLogP6.44
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 56.44
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?
The IUPAC name of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine (CID 15952954) is 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine is COc1cc(CN2CCOCC2)ccc1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine?
The InChIKey is UXJNAOCYJAHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3S/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.
What are the key properties of 4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine?
4-[[3-methoxy-4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]morpholine has a molecular weight of 520.62 g/mol, XLogP of 6.44, 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 is sourced from PubChem (CID 15952954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).