(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one

C21H23Cl2NO3 — CID 70644799

IUPAC(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
SMILESCC1(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H23Cl2NO3/c1-21(10-17(26)12-25)11-18(14-3-2-4-16(23)9-14)19(24-20(21)27)13-5-7-15(22)8-6-13/h2-9,17-19,25-26H,10-12H2,1H3,(H,24,27)/t17?,18-,19-,21?/m1/s1
InChIKeyJUELOGRYVSUAFS-XTBIFASLSA-N
MW408.33 g/mol
LogP4.09
Rot. Bonds5

About (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one (PubChem CID 70644799) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
PubChem CID70644799
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
SMILESCC1(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C21H23Cl2NO3/c1-21(10-17(26)12-25)11-18(14-3-2-4-16(23)9-14)19(24-20(21)27)13-5-7-15(22)8-6-13/h2-9,17-19,25-26H,10-12H2,1H3,(H,24,27)/t17?,18-,19-,21?/m1/s1
InChIKeyJUELOGRYVSUAFS-XTBIFASLSA-N
XLogP4.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 67999888
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one
CID 76834467
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
CID 175120118
(5R,6S)-5-(3-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-6-(4-methylphenyl)piperidin-2-one
CID 163837418
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481208
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-1,2-dihydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412000
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
(3R,5R,6R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-(2-oxopropyl)oxan-2-one
CID 170225553
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
CID 163597580
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2S)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 70644566

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one (CID 70644799) is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one.
What is the SMILES notation for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one is CC1(CC(O)CO)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
The InChIKey is JUELOGRYVSUAFS-XTBIFASLSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-21(10-17(26)12-25)11-18(14-3-2-4-16(23)9-14)19(24-20(21)27)13-5-7-15(22)8-6-13/h2-9,17-19,25-26H,10-12H2,1H3,(H,24,27)/t17?,18-,19-,21?/m1/s1.
What are the key properties of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one?
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one has a molecular weight of 408.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methylpiperidin-2-one is sourced from PubChem (CID 70644799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).