4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine

C21H22F3N3O2 — CID 178059903

IUPAC4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCOc1cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O2/c1-26-13-25-18-4-3-15(9-19(18)26)20-12-27(5-6-29-20)11-14-7-16(21(22,23)24)10-17(8-14)28-2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyXZZUNRQBOGWJGV-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.17
Rot. Bonds4

About 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine

4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (PubChem CID 178059903) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.

Molecular Properties

Compound Name4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
PubChem CID178059903
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCOc1cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O2/c1-26-13-25-18-4-3-15(9-19(18)26)20-12-27(5-6-29-20)11-14-7-16(21(22,23)24)10-17(8-14)28-2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyXZZUNRQBOGWJGV-UHFFFAOYSA-N
XLogP4.17
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The IUPAC name of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (CID 178059903) is 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.
What is the SMILES notation for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The canonical SMILES for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is COc1cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The InChIKey is XZZUNRQBOGWJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-26-13-25-18-4-3-15(9-19(18)26)20-12-27(5-6-29-20)11-14-7-16(21(22,23)24)10-17(8-14)28-2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3.
What are the key properties of 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine has a molecular weight of 405.42 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is sourced from PubChem (CID 178059903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).