(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one

C28H37Cl2NO3 — CID 163597580

IUPAC(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(CO)CCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H37Cl2NO3/c1-4-24(5-2)31-26(20-9-11-22(29)12-10-20)25(21-7-6-8-23(30)15-21)17-28(3,27(31)34)16-19(18-33)13-14-32/h6-12,15,19,24-26,32-33H,4-5,13-14,16-18H2,1-3H3/t19?,25-,26-,28+/m1/s1
InChIKeyGUUYRYAHMGTMST-HZXCTOMGSA-N
MW506.51 g/mol
LogP6.63
Rot. Bonds10

About (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one

(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one (PubChem CID 163597580) has the molecular formula C28H37Cl2NO3 and a molecular weight of 506.51 g/mol. Its IUPAC name is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one.

Molecular Properties

Compound Name(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
PubChem CID163597580
Molecular FormulaC28H37Cl2NO3
Molecular Weight506.51 g/mol
Exact Mass505.22
IUPAC Name(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
SMILESCCC(CC)N1C(=O)[C@@](C)(CC(CO)CCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H37Cl2NO3/c1-4-24(5-2)31-26(20-9-11-22(29)12-10-20)25(21-7-6-8-23(30)15-21)17-28(3,27(31)34)16-19(18-33)13-14-32/h6-12,15,19,24-26,32-33H,4-5,13-14,16-18H2,1-3H3/t19?,25-,26-,28+/m1/s1
InChIKeyGUUYRYAHMGTMST-HZXCTOMGSA-N
XLogP6.63
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
(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-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
CID 175120118
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid
CID 129153666
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412095
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
methyl 2-[(3R,6S)-1-[(2S)-1-aminobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetate
CID 169323092

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one?
The IUPAC name of (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) is (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one.
What is the SMILES notation for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one?
The canonical SMILES for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one is CCC(CC)N1C(=O)[C@@](C)(CC(CO)CCO)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one?
The InChIKey is GUUYRYAHMGTMST-HZXCTOMGSA-N. The full InChI is InChI=1S/C28H37Cl2NO3/c1-4-24(5-2)31-26(20-9-11-22(29)12-10-20)25(21-7-6-8-23(30)15-21)17-28(3,27(31)34)16-19(18-33)13-14-32/h6-12,15,19,24-26,32-33H,4-5,13-14,16-18H2,1-3H3/t19?,25-,26-,28+/m1/s1.
What are the key properties of (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one?
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one has a molecular weight of 506.51 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one is sourced from PubChem (CID 163597580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).