2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone

C20H28N4O2 — CID 129482503

IUPAC2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)c1
InChIInChI=1S/C20H28N4O2/c1-14(2)24-12-18(21-22-24)20(26)8-5-9-23(13-20)19(25)11-17-10-15(3)6-7-16(17)4/h6-7,10,12,14,26H,5,8-9,11,13H2,1-4H3/t20-/m0/s1
InChIKeyAJXAVCGNQMFMKB-FQEVSTJZSA-N
MW356.47 g/mol
LogP2.53
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone

2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 129482503) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone
PubChem CID129482503
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)c1
InChIInChI=1S/C20H28N4O2/c1-14(2)24-12-18(21-22-24)20(26)8-5-9-23(13-20)19(25)11-17-10-15(3)6-7-16(17)4/h6-7,10,12,14,26H,5,8-9,11,13H2,1-4H3/t20-/m0/s1
InChIKeyAJXAVCGNQMFMKB-FQEVSTJZSA-N
XLogP2.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone (CID 129482503) is 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone is Cc1ccc(C)c(CC(=O)N2CCC[C@@](O)(c3cn(C(C)C)nn3)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is AJXAVCGNQMFMKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14(2)24-12-18(21-22-24)20(26)8-5-9-23(13-20)19(25)11-17-10-15(3)6-7-16(17)4/h6-7,10,12,14,26H,5,8-9,11,13H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone?
2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129482503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).