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

C21H23F3N6O2 — CID 121314116

IUPAC[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc([C@@](C)(O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H23F3N6O2/c1-14-7-8-16(29-12-15(11-27-29)20(2,32)21(22,23)24)13-28(14)19(31)17-5-3-4-6-18(17)30-25-9-10-26-30/h3-6,9-12,14,16,32H,7-8,13H2,1-2H3/t14-,16-,20-/m1/s1
InChIKeyRHGYZAQRTRJQES-AKCHCHLHSA-N
MW448.45 g/mol
LogP3.10
Rot. Bonds4

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

[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121314116) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121314116
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](n2cc([C@@](C)(O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H23F3N6O2/c1-14-7-8-16(29-12-15(11-27-29)20(2,32)21(22,23)24)13-28(14)19(31)17-5-3-4-6-18(17)30-25-9-10-26-30/h3-6,9-12,14,16,32H,7-8,13H2,1-2H3/t14-,16-,20-/m1/s1
InChIKeyRHGYZAQRTRJQES-AKCHCHLHSA-N
XLogP3.10
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121314116) is [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](n2cc([C@@](C)(O)C(F)(F)F)cn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RHGYZAQRTRJQES-AKCHCHLHSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-14-7-8-16(29-12-15(11-27-29)20(2,32)21(22,23)24)13-28(14)19(31)17-5-3-4-6-18(17)30-25-9-10-26-30/h3-6,9-12,14,16,32H,7-8,13H2,1-2H3/t14-,16-,20-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 448.45 g/mol, XLogP of 3.10, 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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyrazol-1-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).