[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C24H26F2N4O3 — CID 118915337

IUPAC[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(C)(O)C(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H26F2N4O3/c1-16-10-11-19(33-18-7-5-6-17(14-18)24(2,32)23(25)26)15-29(16)22(31)20-8-3-4-9-21(20)30-27-12-13-28-30/h3-9,12-14,16,19,23,32H,10-11,15H2,1-2H3/t16-,19-,24?/m1/s1
InChIKeyDVBQDDQZNMVUDJ-CDCMMKFZSA-N
MW456.49 g/mol
LogP3.81
Rot. Bonds6

About [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118915337) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118915337
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(C)(O)C(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H26F2N4O3/c1-16-10-11-19(33-18-7-5-6-17(14-18)24(2,32)23(25)26)15-29(16)22(31)20-8-3-4-9-21(20)30-27-12-13-28-30/h3-9,12-14,16,19,23,32H,10-11,15H2,1-2H3/t16-,19-,24?/m1/s1
InChIKeyDVBQDDQZNMVUDJ-CDCMMKFZSA-N
XLogP3.81
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118915337) is [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cccc(C(C)(O)C(F)F)c2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DVBQDDQZNMVUDJ-CDCMMKFZSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-16-10-11-19(33-18-7-5-6-17(14-18)24(2,32)23(25)26)15-29(16)22(31)20-8-3-4-9-21(20)30-27-12-13-28-30/h3-9,12-14,16,19,23,32H,10-11,15H2,1-2H3/t16-,19-,24?/m1/s1.
What are the key properties of [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 456.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[3-(1,1-difluoro-2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118915337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).