1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol

C23H26F5N3O2 — CID 177304243

IUPAC1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol
SMILESC[C@H]1CC(c2ccc(F)c(F)c2)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C23H26F5N3O2/c1-13-5-15(14-3-4-19(24)20(25)7-14)6-16(30-13)10-33-17-8-18(23(26,27)28)21(29-9-17)31-11-22(2,32)12-31/h3-4,7-9,13,15-16,30,32H,5-6,10-12H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyCRKWSILHMNPJSO-VFDRBLODSA-N
MW471.47 g/mol
LogP4.25
Rot. Bonds5

About 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol

1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol (PubChem CID 177304243) has the molecular formula C23H26F5N3O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol
PubChem CID177304243
Molecular FormulaC23H26F5N3O2
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol
SMILESC[C@H]1CC(c2ccc(F)c(F)c2)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C23H26F5N3O2/c1-13-5-15(14-3-4-19(24)20(25)7-14)6-16(30-13)10-33-17-8-18(23(26,27)28)21(29-9-17)31-11-22(2,32)12-31/h3-4,7-9,13,15-16,30,32H,5-6,10-12H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyCRKWSILHMNPJSO-VFDRBLODSA-N
XLogP4.25
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-oxopiperidine-3-carboxylate
CID 177304074
(2S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
CID 177304083
(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
(2S,4S,6S)-2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
CID 177304372
(2S,4S,6S)-2-methyl-4-[4-(trifluoromethyl)phenyl]-6-[[5-(trifluoromethyl)-3-pyridinyl]oxymethyl]piperidin-4-ol
CID 177304115
(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
CID 58503511
5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154664266
4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304423
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
(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
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol (CID 177304243) is 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol is C[C@H]1CC(c2ccc(F)c(F)c2)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1.
What is the InChIKey of 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol?
The InChIKey is CRKWSILHMNPJSO-VFDRBLODSA-N. The full InChI is InChI=1S/C23H26F5N3O2/c1-13-5-15(14-3-4-19(24)20(25)7-14)6-16(30-13)10-33-17-8-18(23(26,27)28)21(29-9-17)31-11-22(2,32)12-31/h3-4,7-9,13,15-16,30,32H,5-6,10-12H2,1-2H3/t13-,15?,16-/m0/s1.
What are the key properties of 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol?
1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol has a molecular weight of 471.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(2S,6S)-4-(3,4-difluorophenyl)-6-methylpiperidin-2-yl]methoxy]-3-(trifluoromethyl)-2-pyridinyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 177304243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).