(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

C16H21ClN4O — CID 168826909

IUPAC(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1cc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C16H21ClN4O/c1-10-6-12(4-5-13(10)17)16(22)7-11(2)18-14(8-16)15-9-21(3)20-19-15/h4-6,9,11,14,18,22H,7-8H2,1-3H3/t11-,14-,16-/m0/s1
InChIKeyDWKBUIVNPOMPPH-PJODQICGSA-N
MW320.82 g/mol
LogP2.48
Rot. Bonds2

About (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol

(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (PubChem CID 168826909) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
PubChem CID168826909
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1cc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C16H21ClN4O/c1-10-6-12(4-5-13(10)17)16(22)7-11(2)18-14(8-16)15-9-21(3)20-19-15/h4-6,9,11,14,18,22H,7-8H2,1-3H3/t11-,14-,16-/m0/s1
InChIKeyDWKBUIVNPOMPPH-PJODQICGSA-N
XLogP2.48
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S,6S)-4-(3,4-dimethylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
CID 170108176
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 168826963
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
CID 168912613
(2'S,3S,6'S)-2',6-dimethyl-6'-(1-methyltriazol-4-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 168912651
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 168826756
(2R)-3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propane-1,2-diol
CID 168826612
(2S)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-one
CID 164725953
2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-one
CID 175903666
4-(3-chlorophenyl)-2,6-dimethylpiperidin-4-ol
CID 170108590
2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 171572117
1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
(2'S,6'S)-2-ethyl-2',7-dimethyl-6'-(1-methyltriazol-4-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 164725826

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (CID 168826909) is (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is Cc1cc([C@@]2(O)C[C@@H](c3cn(C)nn3)N[C@@H](C)C2)ccc1Cl.
What is the InChIKey of (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The InChIKey is DWKBUIVNPOMPPH-PJODQICGSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-10-6-12(4-5-13(10)17)16(22)7-11(2)18-14(8-16)15-9-21(3)20-19-15/h4-6,9,11,14,18,22H,7-8H2,1-3H3/t11-,14-,16-/m0/s1.
What are the key properties of (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
(2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol has a molecular weight of 320.82 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-4-(4-chloro-3-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is sourced from PubChem (CID 168826909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).