1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one

C22H29ClN4O2 — CID 46902555

IUPAC1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O2/c1-2-3-4-5-22(29)26-14-20(27-13-18(24-25-27)15-6-7-15)21(28)12-19(26)16-8-10-17(23)11-9-16/h8-11,13,15,19-21,28H,2-7,12,14H2,1H3/t19-,20+,21+/m1/s1
InChIKeyUPOQGJRHJOGQFT-HKBOAZHASA-N
MW416.95 g/mol
LogP4.26
Rot. Bonds7

About 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one

1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one (PubChem CID 46902555) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one
PubChem CID46902555
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O2/c1-2-3-4-5-22(29)26-14-20(27-13-18(24-25-27)15-6-7-15)21(28)12-19(26)16-8-10-17(23)11-9-16/h8-11,13,15,19-21,28H,2-7,12,14H2,1H3/t19-,20+,21+/m1/s1
InChIKeyUPOQGJRHJOGQFT-HKBOAZHASA-N
XLogP4.26
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903062
1-[(2R,4S,5S)-2-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxypiperidin-1-yl]hexan-1-one
CID 46903166
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903191
[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903195
1-[(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46902546
1-[(2R,4R,5R)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46903059
cyclohexyl-[(2R,4S,5S)-4-(4-cyclopropyltriazol-1-yl)-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]methanone
CID 46903163
[(2R,4R,5R)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]-cyclohexylmethanone
CID 46903201
(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902521
(3R,4R,6R)-6-(4-chlorophenyl)-1-(cyclohexylmethyl)-4-(4-cyclopropyltriazol-1-yl)piperidin-3-ol
CID 46902524
cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-phenylpiperidin-1-yl]methanone
CID 46902539
1-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]hexan-1-one
CID 46902545

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one?
The IUPAC name of 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one (CID 46902555) is 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one is CCCCCC(=O)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one?
The InChIKey is UPOQGJRHJOGQFT-HKBOAZHASA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-2-3-4-5-22(29)26-14-20(27-13-18(24-25-27)15-6-7-15)21(28)12-19(26)16-8-10-17(23)11-9-16/h8-11,13,15,19-21,28H,2-7,12,14H2,1H3/t19-,20+,21+/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one?
1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one has a molecular weight of 416.95 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-2-(4-chlorophenyl)-5-(4-cyclopropyltriazol-1-yl)-4-hydroxypiperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46902555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).