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

C21H30N4O2 — CID 121314120

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)N1C[C@H](n2ncc(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C21H30N4O2/c1-14(2)17-8-6-7-9-18(17)20(26)24-13-16(11-10-15(24)3)25-22-12-19(23-25)21(4,5)27/h6-9,12,14-16,27H,10-11,13H2,1-5H3/t15-,16-/m1/s1
InChIKeyOIKZUPVLSIXYSO-HZPDHXFCSA-N
MW370.50 g/mol
LogP3.49
Rot. Bonds4

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

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone (PubChem CID 121314120) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone
PubChem CID121314120
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccccc1C(=O)N1C[C@H](n2ncc(C(C)(C)O)n2)CC[C@H]1C
InChIInChI=1S/C21H30N4O2/c1-14(2)17-8-6-7-9-18(17)20(26)24-13-16(11-10-15(24)3)25-22-12-19(23-25)21(4,5)27/h6-9,12,14-16,27H,10-11,13H2,1-5H3/t15-,16-/m1/s1
InChIKeyOIKZUPVLSIXYSO-HZPDHXFCSA-N
XLogP3.49
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.49
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-propan-2-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone (CID 121314120) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone is CC(C)c1ccccc1C(=O)N1C[C@H](n2ncc(C(C)(C)O)n2)CC[C@H]1C.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone?
The InChIKey is OIKZUPVLSIXYSO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(2)17-8-6-7-9-18(17)20(26)24-13-16(11-10-15(24)3)25-22-12-19(23-25)21(4,5)27/h6-9,12,14-16,27H,10-11,13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]-(2-propan-2-ylphenyl)methanone has a molecular weight of 370.50 g/mol, XLogP of 3.49, 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-propan-2-ylphenyl)methanone is sourced from PubChem (CID 121314120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).