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

C24H28N4O2 — CID 121314134

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17-13-14-19(28-25-15-22(26-28)24(2,3)30)16-27(17)23(29)21-12-8-7-11-20(21)18-9-5-4-6-10-18/h4-12,15,17,19,30H,13-14,16H2,1-3H3/t17-,19-/m1/s1
InChIKeyXGSUUUVCTCKWCW-IEBWSBKVSA-N
MW404.51 g/mol
LogP4.04
Rot. Bonds4

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

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone (PubChem CID 121314134) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone
PubChem CID121314134
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C24H28N4O2/c1-17-13-14-19(28-25-15-22(26-28)24(2,3)30)16-27(17)23(29)21-12-8-7-11-20(21)18-9-5-4-6-10-18/h4-12,15,17,19,30H,13-14,16H2,1-3H3/t17-,19-/m1/s1
InChIKeyXGSUUUVCTCKWCW-IEBWSBKVSA-N
XLogP4.04
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone (CID 121314134) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone is C[C@@H]1CC[C@@H](n2ncc(C(C)(C)O)n2)CN1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone?
The InChIKey is XGSUUUVCTCKWCW-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-13-14-19(28-25-15-22(26-28)24(2,3)30)16-27(17)23(29)21-12-8-7-11-20(21)18-9-5-4-6-10-18/h4-12,15,17,19,30H,13-14,16H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 404.51 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 121314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).