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

C20H21F3N6O2 — CID 121305927

IUPAC[(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc([C@@H](O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O2/c1-13-6-7-15(28-11-14(10-26-28)18(30)20(21,22)23)12-27(13)19(31)16-4-2-3-5-17(16)29-24-8-9-25-29/h2-5,8-11,13,15,18,30H,6-7,12H2,1H3/t13-,15-,18-/m1/s1
InChIKeyBOMQSQXMKOJWSG-DDUZABMNSA-N
MW434.42 g/mol
LogP2.93
Rot. Bonds4

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

[(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121305927) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121305927
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name[(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc([C@@H](O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H21F3N6O2/c1-13-6-7-15(28-11-14(10-26-28)18(30)20(21,22)23)12-27(13)19(31)16-4-2-3-5-17(16)29-24-8-9-25-29/h2-5,8-11,13,15,18,30H,6-7,12H2,1H3/t13-,15-,18-/m1/s1
InChIKeyBOMQSQXMKOJWSG-DDUZABMNSA-N
XLogP2.93
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121305927) is [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](n2cc([C@@H](O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BOMQSQXMKOJWSG-DDUZABMNSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-13-6-7-15(28-11-14(10-26-28)18(30)20(21,22)23)12-27(13)19(31)16-4-2-3-5-17(16)29-24-8-9-25-29/h2-5,8-11,13,15,18,30H,6-7,12H2,1H3/t13-,15-,18-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 434.42 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121305927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).