4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine

C42H46F4N6O3 — CID 178060043

IUPAC4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCCOc1c(F)cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc1F.Cn1cnc2ccc(C3CN(Cc4cccc(C(C)(F)F)c4)CCO3)cc21
InChIInChI=1S/C21H23F2N3O2.C21H23F2N3O/c1-3-27-21-16(22)8-14(9-17(21)23)11-26-6-7-28-20(12-26)15-4-5-18-19(10-15)25(2)13-24-18;1-21(22,23)17-5-3-4-15(10-17)12-26-8-9-27-20(13-26)16-6-7-18-19(11-16)25(2)14-24-18/h4-5,8-10,13,20H,3,6-7,11-12H2,1-2H3;3-7,10-11,14,20H,8-9,12-13H2,1-2H3
InChIKeyNSZLXEYDMBVCSE-UHFFFAOYSA-N
MW758.86 g/mol
LogP8.08
Rot. Bonds9

About 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine

4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (PubChem CID 178060043) has the molecular formula C42H46F4N6O3 and a molecular weight of 758.86 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
PubChem CID178060043
Molecular FormulaC42H46F4N6O3
Molecular Weight758.86 g/mol
Exact Mass758.36
IUPAC Name4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCCOc1c(F)cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc1F.Cn1cnc2ccc(C3CN(Cc4cccc(C(C)(F)F)c4)CCO3)cc21
InChIInChI=1S/C21H23F2N3O2.C21H23F2N3O/c1-3-27-21-16(22)8-14(9-17(21)23)11-26-6-7-28-20(12-26)15-4-5-18-19(10-15)25(2)13-24-18;1-21(22,23)17-5-3-4-15(10-17)12-26-8-9-27-20(13-26)16-6-7-18-19(11-16)25(2)14-24-18/h4-5,8-10,13,20H,3,6-7,11-12H2,1-2H3;3-7,10-11,14,20H,8-9,12-13H2,1-2H3
InChIKeyNSZLXEYDMBVCSE-UHFFFAOYSA-N
XLogP8.08
TPSA69.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.86
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (CID 178060043) is 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is CCOc1c(F)cc(CN2CCOC(c3ccc4ncn(C)c4c3)C2)cc1F.Cn1cnc2ccc(C3CN(Cc4cccc(C(C)(F)F)c4)CCO3)cc21.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The InChIKey is NSZLXEYDMBVCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2.C21H23F2N3O/c1-3-27-21-16(22)8-14(9-17(21)23)11-26-6-7-28-20(12-26)15-4-5-18-19(10-15)25(2)13-24-18;1-21(22,23)17-5-3-4-15(10-17)12-26-8-9-27-20(13-26)16-6-7-18-19(11-16)25(2)14-24-18/h4-5,8-10,13,20H,3,6-7,11-12H2,1-2H3;3-7,10-11,14,20H,8-9,12-13H2,1-2H3.
What are the key properties of 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine has a molecular weight of 758.86 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine;4-[(4-ethoxy-3,5-difluorophenyl)methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is sourced from PubChem (CID 178060043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).