(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol

C21H21F4N3O2 — CID 178059922

IUPAC(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol
SMILESCn1cnc2ccc([C@@H]3CN([C@H](CO)c4cc(F)cc(C(F)(F)F)c4)CCO3)cc21
InChIInChI=1S/C21H21F4N3O2/c1-27-12-26-17-3-2-13(8-18(17)27)20-10-28(4-5-30-20)19(11-29)14-6-15(21(23,24)25)9-16(22)7-14/h2-3,6-9,12,19-20,29H,4-5,10-11H2,1H3/t19-,20+/m1/s1
InChIKeyOINOMYQMOTXGEL-UXHICEINSA-N
MW423.41 g/mol
LogP3.84
Rot. Bonds4

About (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol

(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol (PubChem CID 178059922) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol
PubChem CID178059922
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol
SMILESCn1cnc2ccc([C@@H]3CN([C@H](CO)c4cc(F)cc(C(F)(F)F)c4)CCO3)cc21
InChIInChI=1S/C21H21F4N3O2/c1-27-12-26-17-3-2-13(8-18(17)27)20-10-28(4-5-30-20)19(11-29)14-6-15(21(23,24)25)9-16(22)7-14/h2-3,6-9,12,19-20,29H,4-5,10-11H2,1H3/t19-,20+/m1/s1
InChIKeyOINOMYQMOTXGEL-UXHICEINSA-N
XLogP3.84
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(3-methylbenzimidazol-5-yl)morpholine
CID 178060033
2-(3-methylbenzimidazol-5-yl)-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]morpholine
CID 178060063
(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
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
(2S)-2-[(2S)-2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 124692216
2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]ethanol
CID 54775900
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
(2R)-2-(4-fluoro-3-methylphenyl)-4-(pyrimidin-2-ylmethyl)morpholine
CID 129402014
2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 112539245
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171165350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol?
The IUPAC name of (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol (CID 178059922) is (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol.
What is the SMILES notation for (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol?
The canonical SMILES for (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol is Cn1cnc2ccc([C@@H]3CN([C@H](CO)c4cc(F)cc(C(F)(F)F)c4)CCO3)cc21.
What is the InChIKey of (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol?
The InChIKey is OINOMYQMOTXGEL-UXHICEINSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-27-12-26-17-3-2-13(8-18(17)27)20-10-28(4-5-30-20)19(11-29)14-6-15(21(23,24)25)9-16(22)7-14/h2-3,6-9,12,19-20,29H,4-5,10-11H2,1H3/t19-,20+/m1/s1.
What are the key properties of (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol?
(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol has a molecular weight of 423.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[(2R)-2-(3-methylbenzimidazol-5-yl)morpholin-4-yl]ethanol is sourced from PubChem (CID 178059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).