(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one

C17H18F5N3O2 — CID 177304019

IUPAC(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3CC(F)F)N1
InChIInChI=1S/C17H18F5N3O2/c1-9-2-11(26)3-10(24-9)7-27-12-4-13(17(20,21)22)16-14(5-12)23-8-25(16)6-15(18)19/h4-5,8-10,15,24H,2-3,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyWUJSGLTXCYOVRE-UWVGGRQHSA-N
MW391.34 g/mol
LogP3.41
Rot. Bonds5

About (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one

(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one (PubChem CID 177304019) has the molecular formula C17H18F5N3O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
PubChem CID177304019
Molecular FormulaC17H18F5N3O2
Molecular Weight391.34 g/mol
Exact Mass391.13
IUPAC Name(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3CC(F)F)N1
InChIInChI=1S/C17H18F5N3O2/c1-9-2-11(26)3-10(24-9)7-27-12-4-13(17(20,21)22)16-14(5-12)23-8-25(16)6-15(18)19/h4-5,8-10,15,24H,2-3,6-7H2,1H3/t9-,10-/m0/s1
InChIKeyWUJSGLTXCYOVRE-UWVGGRQHSA-N
XLogP3.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6S)-2-methyl-6-[(1-propan-2-ylbenzimidazol-5-yl)oxymethyl]piperidin-4-one
CID 177304355
tert-butyl (2S,6S)-2-methyl-4-oxo-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 177304414
(2S,4S,6S)-2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[6-(trifluoromethyl)-3-pyridinyl]piperidin-4-ol
CID 177304434
2-methyl-6-[[1-propan-2-yl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304050
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
3-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304529
(2S,4S,6S)-2-[(7-chloro-1-propan-2-ylbenzimidazol-5-yl)oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
CID 177304277
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303994
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
2-ethyl-6-methylpiperidin-4-one
CID 85436511

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one?
The IUPAC name of (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one (CID 177304019) is (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one?
The canonical SMILES for (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one is C[C@H]1CC(=O)C[C@@H](COc2cc(C(F)(F)F)c3c(c2)ncn3CC(F)F)N1.
What is the InChIKey of (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one?
The InChIKey is WUJSGLTXCYOVRE-UWVGGRQHSA-N. The full InChI is InChI=1S/C17H18F5N3O2/c1-9-2-11(26)3-10(24-9)7-27-12-4-13(17(20,21)22)16-14(5-12)23-8-25(16)6-15(18)19/h4-5,8-10,15,24H,2-3,6-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one?
(2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one has a molecular weight of 391.34 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[[1-(2,2-difluoroethyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-one is sourced from PubChem (CID 177304019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).