(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

C17H22F3N3O3 — CID 177304479

IUPAC(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C17H22F3N3O3/c1-10-3-12(24)4-11(22-10)7-26-13-5-14(17(18,19)20)15(21-6-13)23-8-16(2,25)9-23/h5-6,10-11,22,25H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyZHESVJKXCISWGG-QWRGUYRKSA-N
MW373.38 g/mol
LogP1.76
Rot. Bonds4

About (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one

(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (PubChem CID 177304479) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.

Molecular Properties

Compound Name(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
PubChem CID177304479
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one
SMILESC[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C17H22F3N3O3/c1-10-3-12(24)4-11(22-10)7-26-13-5-14(17(18,19)20)15(21-6-13)23-8-16(2,25)9-23/h5-6,10-11,22,25H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyZHESVJKXCISWGG-QWRGUYRKSA-N
XLogP1.76
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-3-fluoropyridin-2-yl]azetidin-3-yl]phenyl]propan-2-yl]acetamide
CID 89668992
N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-3-fluoropyridin-2-yl]azetidin-3-yl]phenyl]ethyl]acetamide
CID 89669012
1-[3-[(3-Fluorophenyl)methoxy]-2-pyridinyl]-3-(1-methylpiperidin-4-yl)urea
CID 155811046
(9R,13R)-5-(cyclopropylmethoxy)-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;bis(2,2,2-trifluoroacetic acid)
CID 18455911
2-[6-(azetidin-1-yl)pyridin-3-yl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 57948550
(4S)-1-[6-(cyclopropylamino)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255247
(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255289
5-[(Z)-3-amino-2-[5-[2-(diethylamino)ethoxy]-3-pyridinyl]prop-2-enyl]-N-[[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]pyridin-2-amine
CID 71096586
2,2-dimethyl-N-[5-[3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propoxy]pyridin-2-yl]propanamide
CID 71522635
N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-3-fluoro-2-pyridinyl]azetidin-3-yl]phenyl]ethyl]acetamide
CID 123712174
Ethane;5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 143499117
1-[5-[1-[[4-(Trifluoromethoxy)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazine
CID 144167235

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The IUPAC name of (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one (CID 177304479) is (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one.
What is the SMILES notation for (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The canonical SMILES for (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is C[C@H]1CC(=O)C[C@@H](COc2cnc(N3CC(C)(O)C3)c(C(F)(F)F)c2)N1.
What is the InChIKey of (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
The InChIKey is ZHESVJKXCISWGG-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-10-3-12(24)4-11(22-10)7-26-13-5-14(17(18,19)20)15(21-6-13)23-8-16(2,25)9-23/h5-6,10-11,22,25H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one?
(2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one has a molecular weight of 373.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[[6-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]oxymethyl]-6-methylpiperidin-4-one is sourced from PubChem (CID 177304479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).