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

C16H21ClN4O — CID 168826801

IUPAC(2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1cc(Cl)ccc1[C@@]1(O)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C16H21ClN4O/c1-10-6-12(17)4-5-13(10)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
InChIKeyVAGGQCKRDWPNOR-PJODQICGSA-N
MW320.82 g/mol
LogP2.48
Rot. Bonds2

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

(2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (PubChem CID 168826801) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
PubChem CID168826801
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name(2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol
SMILESCc1cc(Cl)ccc1[C@@]1(O)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C16H21ClN4O/c1-10-6-12(17)4-5-13(10)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
InChIKeyVAGGQCKRDWPNOR-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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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The IUPAC name of (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol (CID 168826801) is (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol.
What is the SMILES notation for (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The canonical SMILES for (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is Cc1cc(Cl)ccc1[C@@]1(O)C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of (2S,4S,6S)-4-(4-chloro-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
The InChIKey is VAGGQCKRDWPNOR-PJODQICGSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-10-6-12(17)4-5-13(10)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-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol?
(2S,4S,6S)-4-(4-chloro-2-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-2-methylphenyl)-2-methyl-6-(1-methyltriazol-4-yl)piperidin-4-ol is sourced from PubChem (CID 168826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).