(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one

C28H33Cl2NO2 — CID 70644590

IUPAC(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C2CCCO2)C1=O
InChIInChI=1S/C28H33Cl2NO2/c1-4-15-28(3)18-23(20-8-6-9-22(30)17-20)26(19-11-13-21(29)14-12-19)31(27(28)32)24(5-2)25-10-7-16-33-25/h4,6,8-9,11-14,17,23-26H,1,5,7,10,15-16,18H2,2-3H3/t23?,24?,25?,26?,28-/m0/s1
InChIKeyVKHSMAHXISNUES-WAKJXLRYSA-N
MW486.48 g/mol
LogP7.59
Rot. Bonds7

About (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one

(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one (PubChem CID 70644590) has the molecular formula C28H33Cl2NO2 and a molecular weight of 486.48 g/mol. Its IUPAC name is (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
PubChem CID70644590
Molecular FormulaC28H33Cl2NO2
Molecular Weight486.48 g/mol
Exact Mass485.19
IUPAC Name(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C2CCCO2)C1=O
InChIInChI=1S/C28H33Cl2NO2/c1-4-15-28(3)18-23(20-8-6-9-22(30)17-20)26(19-11-13-21(29)14-12-19)31(27(28)32)24(5-2)25-10-7-16-33-25/h4,6,8-9,11-14,17,23-26H,1,5,7,10,15-16,18H2,2-3H3/t23?,24?,25?,26?,28-/m0/s1
InChIKeyVKHSMAHXISNUES-WAKJXLRYSA-N
XLogP7.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(1S)-1-[(2S)-oxolan-2-yl]propyl]piperidin-3-yl]acetic acid
CID 118712494
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(oxolan-2-yl)propyl]piperidin-3-yl]acetic acid
CID 153267394
tert-butyl (2S)-2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate
CID 58573123
tert-butyl 2-[(1S)-1-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]propyl]morpholine-4-carboxylate
CID 67999893
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 88546685
(2S)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanal
CID 86660728
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylamino)ethyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 77384498
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-(methylamino)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573779

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one (CID 70644590) is (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)C2CCCO2)C1=O.
What is the InChIKey of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is VKHSMAHXISNUES-WAKJXLRYSA-N. The full InChI is InChI=1S/C28H33Cl2NO2/c1-4-15-28(3)18-23(20-8-6-9-22(30)17-20)26(19-11-13-21(29)14-12-19)31(27(28)32)24(5-2)25-10-7-16-33-25/h4,6,8-9,11-14,17,23-26H,1,5,7,10,15-16,18H2,2-3H3/t23?,24?,25?,26?,28-/m0/s1.
What are the key properties of (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one?
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 486.48 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-(oxolan-2-yl)propyl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 70644590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).