[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C19H20F3N7O2 — CID 121314207

IUPAC[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc([C@H](O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20F3N7O2/c1-12-6-7-13(28-25-10-15(26-28)17(30)19(20,21)22)11-27(12)18(31)14-4-2-3-5-16(14)29-23-8-9-24-29/h2-5,8-10,12-13,17,30H,6-7,11H2,1H3/t12-,13-,17+/m1/s1
InChIKeyKAFXSSWAWUZYIO-XNJGSVPQSA-N
MW435.41 g/mol
LogP2.32
Rot. Bonds4

About [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121314207) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121314207
Molecular FormulaC19H20F3N7O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2ncc([C@H](O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C19H20F3N7O2/c1-12-6-7-13(28-25-10-15(26-28)17(30)19(20,21)22)11-27(12)18(31)14-4-2-3-5-16(14)29-23-8-9-24-29/h2-5,8-10,12-13,17,30H,6-7,11H2,1H3/t12-,13-,17+/m1/s1
InChIKeyKAFXSSWAWUZYIO-XNJGSVPQSA-N
XLogP2.32
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

(1R)-2,2,2-Trifluoro-1-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}ethanol
CID 121305927
((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
(1S)-2,2,2-trifluoro-1-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}ethanol
CID 121314085
2-{2-[(3R,6R)-1-{[4-Fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}-6-methylpiperidin-3-yl]-5-methyl-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314101
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
(2R)-1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314116
2-{2-[(3R,6R)-1-({2-[(1R)-2,2-difluorocyclopropyl]phenyl}carbonyl)-6-methylpiperidin-3-yl]-2H-1,2,3-triazol-4-yl}propan-2-ol
CID 121314118
1,1,1-Trifluoro-2-{1-[(3R,6R)-6-methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314125
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
[(2R,5R)-2-methyl-5-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314131
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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121314207) is [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](n2ncc([C@H](O)C(F)(F)F)n2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KAFXSSWAWUZYIO-XNJGSVPQSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-12-6-7-13(28-25-10-15(26-28)17(30)19(20,21)22)11-27(12)18(31)14-4-2-3-5-16(14)29-23-8-9-24-29/h2-5,8-10,12-13,17,30H,6-7,11H2,1H3/t12-,13-,17+/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 435.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]triazol-2-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121314207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).