(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one

C31H29NO3 — CID 40806325

IUPAC(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
SMILESCOc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H29NO3/c1-34-25-17-13-23(14-18-25)29-27(21-9-5-3-6-10-21)31(33)28(22-11-7-4-8-12-22)30(32-29)24-15-19-26(35-2)20-16-24/h3-20,27-30,32H,1-2H3/t27-,28+,29+,30-
InChIKeyVSSKKPICNJFIMN-LPOKLPNDSA-N
MW463.58 g/mol
LogP6.23
Rot. Bonds6

About (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one

(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one (PubChem CID 40806325) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one.

Molecular Properties

Compound Name(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
PubChem CID40806325
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
SMILESCOc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H29NO3/c1-34-25-17-13-23(14-18-25)29-27(21-9-5-3-6-10-21)31(33)28(22-11-7-4-8-12-22)30(32-29)24-15-19-26(35-2)20-16-24/h3-20,27-30,32H,1-2H3/t27-,28+,29+,30-
InChIKeyVSSKKPICNJFIMN-LPOKLPNDSA-N
XLogP6.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one?
The IUPAC name of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one (CID 40806325) is (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one.
What is the SMILES notation for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one?
The canonical SMILES for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one is COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one?
The InChIKey is VSSKKPICNJFIMN-LPOKLPNDSA-N. The full InChI is InChI=1S/C31H29NO3/c1-34-25-17-13-23(14-18-25)29-27(21-9-5-3-6-10-21)31(33)28(22-11-7-4-8-12-22)30(32-29)24-15-19-26(35-2)20-16-24/h3-20,27-30,32H,1-2H3/t27-,28+,29+,30-.
What are the key properties of (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one?
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one has a molecular weight of 463.58 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one is sourced from PubChem (CID 40806325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).