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

C20H19F4N3O — CID 178060033

IUPAC(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCn1cnc2ccc([C@H]3CN(Cc4cc(F)cc(C(F)(F)F)c4)CCO3)cc21
InChIInChI=1S/C20H19F4N3O/c1-26-12-25-17-3-2-14(8-18(17)26)19-11-27(4-5-28-19)10-13-6-15(20(22,23)24)9-16(21)7-13/h2-3,6-9,12,19H,4-5,10-11H2,1H3/t19-/m1/s1
InChIKeyPFSVVJGKXSSRBO-LJQANCHMSA-N
MW393.38 g/mol
LogP4.30
Rot. Bonds3

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

(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (PubChem CID 178060033) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
PubChem CID178060033
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
SMILESCn1cnc2ccc([C@H]3CN(Cc4cc(F)cc(C(F)(F)F)c4)CCO3)cc21
InChIInChI=1S/C20H19F4N3O/c1-26-12-25-17-3-2-14(8-18(17)26)19-11-27(4-5-28-19)10-13-6-15(20(22,23)24)9-16(21)7-13/h2-3,6-9,12,19H,4-5,10-11H2,1H3/t19-/m1/s1
InChIKeyPFSVVJGKXSSRBO-LJQANCHMSA-N
XLogP4.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-methylbenzimidazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059966
4-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
CID 178059903
2-(3-methylbenzimidazol-5-yl)-4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]morpholine
CID 178059884
2-(3-methylbenzimidazol-5-yl)-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]morpholine
CID 178060063
(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol
CID 178059922
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
[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanamine
CID 114393433
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
CID 115351310
4-[(3,5-difluorophenyl)methyl]-2-pyridin-2-ylmorpholine
CID 127245674
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
(2R)-2-(4-fluoro-3-methylphenyl)-4-(pyrimidin-2-ylmethyl)morpholine
CID 129402014
(2S)-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)morpholine
CID 97160056

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The IUPAC name of (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine (CID 178060033) is (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine.
What is the SMILES notation for (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The canonical SMILES for (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is Cn1cnc2ccc([C@H]3CN(Cc4cc(F)cc(C(F)(F)F)c4)CCO3)cc21.
What is the InChIKey of (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
The InChIKey is PFSVVJGKXSSRBO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-26-12-25-17-3-2-14(8-18(17)26)19-11-27(4-5-28-19)10-13-6-15(20(22,23)24)9-16(21)7-13/h2-3,6-9,12,19H,4-5,10-11H2,1H3/t19-/m1/s1.
What are the key properties of (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine?
(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine has a molecular weight of 393.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine is sourced from PubChem (CID 178060033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).