(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one

C21H25NO — CID 7171632

IUPAC(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
SMILESCc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C
InChIInChI=1S/C21H25NO/c1-13-9-5-7-11-17(13)19-15(3)21(23)16(4)20(22-19)18-12-8-6-10-14(18)2/h5-12,15-16,19-20,22H,1-4H3/t15-,16+,19-,20+
InChIKeyGZFSBHPTKSDFKX-NFQUHZNNSA-N
MW307.44 g/mol
LogP4.53
Rot. Bonds2

About (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one

(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one (PubChem CID 7171632) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
PubChem CID7171632
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
SMILESCc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C
InChIInChI=1S/C21H25NO/c1-13-9-5-7-11-17(13)19-15(3)21(23)16(4)20(22-19)18-12-8-6-10-14(18)2/h5-12,15-16,19-20,22H,1-4H3/t15-,16+,19-,20+
InChIKeyGZFSBHPTKSDFKX-NFQUHZNNSA-N
XLogP4.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one?
The IUPAC name of (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one (CID 7171632) is (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one.
What is the SMILES notation for (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one?
The canonical SMILES for (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one is Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H](C)C(=O)[C@H]1C.
What is the InChIKey of (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one?
The InChIKey is GZFSBHPTKSDFKX-NFQUHZNNSA-N. The full InChI is InChI=1S/C21H25NO/c1-13-9-5-7-11-17(13)19-15(3)21(23)16(4)20(22-19)18-12-8-6-10-14(18)2/h5-12,15-16,19-20,22H,1-4H3/t15-,16+,19-,20+.
What are the key properties of (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one?
(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one has a molecular weight of 307.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one is sourced from PubChem (CID 7171632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).