(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one

About (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573099) has the molecular formula C27H31Cl2NO2 and a molecular weight of 472.46 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one
PubChem CID	58573099
Molecular Formula	C27H31Cl2NO2
Molecular Weight	472.46 g/mol
Exact Mass	471.17
IUPAC Name	(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one
SMILES	C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C2CC2)[C@@H](C)O)C1=O
InChI	InChI=1S/C27H31Cl2NO2/c1-4-14-27(3)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)30(26(27)32)24(17(2)31)18-8-9-18/h4-7,10-13,15,17-18,23-25,31H,1,8-9,14,16H2,2-3H3/t17-,23-,24-,25-,27+/m1/s1
InChIKey	BZXTZXSUMJTTEM-NLEPBSOZSA-N
XLogP	6.79
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one (CID 58573099) is (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](C2CC2)[C@@H](C)O)C1=O.

What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

The InChIKey is BZXTZXSUMJTTEM-NLEPBSOZSA-N. The full InChI is InChI=1S/C27H31Cl2NO2/c1-4-14-27(3)16-23(20-6-5-7-22(29)15-20)25(19-10-12-21(28)13-11-19)30(26(27)32)24(17(2)31)18-8-9-18/h4-7,10-13,15,17-18,23-25,31H,1,8-9,14,16H2,2-3H3/t17-,23-,24-,25-,27+/m1/s1.

What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one?

(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one has a molecular weight of 472.46 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).