[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

C21H25FN6O2 — CID 121314177

IUPAC[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H25FN6O2/c1-14-4-6-17(27-12-15(11-25-27)21(2,3)30)13-26(14)20(29)18-7-5-16(22)10-19(18)28-23-8-9-24-28/h5,7-12,14,17,30H,4,6,13H2,1-3H3/t14-,17-/m1/s1
InChIKeyMJTYFEGLXSYIAG-RHSMWYFYSA-N
MW412.47 g/mol
LogP2.70
Rot. Bonds4

About [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone

[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314177) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314177
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C21H25FN6O2/c1-14-4-6-17(27-12-15(11-25-27)21(2,3)30)13-26(14)20(29)18-7-5-16(22)10-19(18)28-23-8-9-24-28/h5,7-12,14,17,30H,4,6,13H2,1-3H3/t14-,17-/m1/s1
InChIKeyMJTYFEGLXSYIAG-RHSMWYFYSA-N
XLogP2.70
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389725
N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-ethyl-N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700543
[(2S)-2-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 156011286
N-{2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]ethyl}-N,5-dimethyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 57388812
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389637
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 57389801
N-ethyl-5-fluoro-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389884
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-N-propan-2-yl-2-(triazol-2-yl)benzamide
CID 57389968
N-ethyl-N-[2-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57390049
N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]butan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 72700457
N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 72700458

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone (CID 121314177) is [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccc(F)cc1-n1nccn1.
What is the InChIKey of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is MJTYFEGLXSYIAG-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-14-4-6-17(27-12-15(11-25-27)21(2,3)30)13-26(14)20(29)18-7-5-16(22)10-19(18)28-23-8-9-24-28/h5,7-12,14,17,30H,4,6,13H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone?
[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 412.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).