[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone

C21H21F3N6O3 — CID 78324940

IUPAC[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1ncnn1
InChIInChI=1S/C21H21F3N6O3/c1-14-6-7-16(33-19-10-15(8-9-25-19)32-12-21(22,23)24)11-29(14)20(31)17-4-2-3-5-18(17)30-27-13-26-28-30/h2-5,8-10,13-14,16H,6-7,11-12H2,1H3/t14-,16-/m1/s1
InChIKeySSBIWSQHJHIUKM-GDBMZVCRSA-N
MW462.43 g/mol
LogP3.07
Rot. Bonds6

About [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone (PubChem CID 78324940) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone
PubChem CID78324940
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1ncnn1
InChIInChI=1S/C21H21F3N6O3/c1-14-6-7-16(33-19-10-15(8-9-25-19)32-12-21(22,23)24)11-29(14)20(31)17-4-2-3-5-18(17)30-27-13-26-28-30/h2-5,8-10,13-14,16H,6-7,11-12H2,1H3/t14-,16-/m1/s1
InChIKeySSBIWSQHJHIUKM-GDBMZVCRSA-N
XLogP3.07
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78324952
[(2R,5R)-2-methyl-5-[[4-(oxetan-3-yloxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78325001
methyl 4-methoxy-2-[(3R,6R)-6-methyl-1-[2-(tetrazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 118142221
[(2R,5R)-5-[[4-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86281448
[(2R,5R)-5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-1H-pyridin-4-one
CID 158066980
[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone
CID 78324920
[(2R,5R)-5-[[4-(difluoromethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)thiophen-3-yl]methanone
CID 78324973
[(2R,5R)-2-methyl-5-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134144793
[(3R)-3-[[4-(fluoromethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144697983
[5-[(4-amino-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 123817148
[(2R,5R)-5-(7-bromoisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212243

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone (CID 78324940) is [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1ncnn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone?
The InChIKey is SSBIWSQHJHIUKM-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-14-6-7-16(33-19-10-15(8-9-25-19)32-12-21(22,23)24)11-29(14)20(31)17-4-2-3-5-18(17)30-27-13-26-28-30/h2-5,8-10,13-14,16H,6-7,11-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone has a molecular weight of 462.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(tetrazol-2-yl)phenyl]methanone is sourced from PubChem (CID 78324940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).