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

C21H26F2N4O2 — CID 121314118

IUPAC[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13-8-9-14(27-24-11-18(25-27)20(2,3)29)12-26(13)19(28)16-7-5-4-6-15(16)17-10-21(17,22)23/h4-7,11,13-14,17,29H,8-10,12H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyQWWFHIFQKIALFA-CKEIUWERSA-N
MW404.46 g/mol
LogP3.49
Rot. Bonds4

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

[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (PubChem CID 121314118) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
PubChem CID121314118
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F
InChIInChI=1S/C21H26F2N4O2/c1-13-8-9-14(27-24-11-18(25-27)20(2,3)29)12-26(13)19(28)16-7-5-4-6-15(16)17-10-21(17,22)23/h4-7,11,13-14,17,29H,8-10,12H2,1-3H3/t13-,14-,17-/m1/s1
InChIKeyQWWFHIFQKIALFA-CKEIUWERSA-N
XLogP3.49
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

((2R,5R)-5-(4-(2-Hydroxypropan-2-yl)-2H-1,2,3-triazol-2-yl)-2-methylpiperidin-1-yl)(2-(2,2,2-trifluoroethyl)phenyl)methanone
CID 121313968
2-{2-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]pheny} carbonyl)piperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121313970
2-{2-[(3R,6R)-1-{[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314114
2-{2-[(3R,6R)-1-{[4-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314126
2-{2-[(3R,6R)-1-({2-[(1S)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314129
2-{2-[(3R,6R)-1-{[3-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314166
2-{1-[(3R,6R)-1-({2-[(1S)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314179
2-{1-[(3R,6R)-1-({2-[(1R)-2,2-Difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314183
(2-(2H-1,2,3-triazol-2-yl)phenyl) ((2R,5R)-2-methyl-5-(4-((S)-2,2,2-trifluoro-1-hydroxyethyl)-2H-1,2,3-triazol-2-yl)piperidin-1-yl)methanone
CID 121314207
(2-(2H-1,2,3-triazol-2-yl)phenyl)((2R,5R)-2-methyl-5-(4-((R)-2,2,2-trifluoro-1-hydroxyethyl)-2H-1,2,3-triazol-2-yl)piperidin-1-yl)methanone
CID 121314211
US10155750, Example 38
CID 121440220
US10155750, Example 37
CID 121440225

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone (CID 121314118) is [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1[C@H]1CC1(F)F.
What is the InChIKey of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
The InChIKey is QWWFHIFQKIALFA-CKEIUWERSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-13-8-9-14(27-24-11-18(25-27)20(2,3)29)12-26(13)19(28)16-7-5-4-6-15(16)17-10-21(17,22)23/h4-7,11,13-14,17,29H,8-10,12H2,1-3H3/t13-,14-,17-/m1/s1.
What are the key properties of [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone?
[2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-2,2-difluorocyclopropyl]phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 121314118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).