2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C25H27Cl2NO5 — CID 70644660

IUPAC2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C25H27Cl2NO5/c1-25(13-21(30)31)12-18(15-3-2-4-17(27)11-15)22(14-5-7-16(26)8-6-14)28(24(25)33)19-9-10-20(29)23(19)32/h2-8,11,18-20,22-23,29,32H,9-10,12-13H2,1H3,(H,30,31)/t18-,19+,20+,22?,23-,25-/m1/s1
InChIKeyCPDLQUCIPXCTHZ-KFKQIDRLSA-N
MW492.40 g/mol
LogP4.42
Rot. Bonds5

About 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 70644660) has the molecular formula C25H27Cl2NO5 and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID70644660
Molecular FormulaC25H27Cl2NO5
Molecular Weight492.40 g/mol
Exact Mass491.13
IUPAC Name2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESC[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C25H27Cl2NO5/c1-25(13-21(30)31)12-18(15-3-2-4-17(27)11-15)22(14-5-7-16(26)8-6-14)28(24(25)33)19-9-10-20(29)23(19)32/h2-8,11,18-20,22-23,29,32H,9-10,12-13H2,1H3,(H,30,31)/t18-,19+,20+,22?,23-,25-/m1/s1
InChIKeyCPDLQUCIPXCTHZ-KFKQIDRLSA-N
XLogP4.42
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclobutyl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67998943
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999874
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(3R)-oxan-3-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67998355
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(2,2-dimethylpropyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 142371878
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-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573546
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-cyclopropyl-4-oxobutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481624
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R)-1-cyclopropyl-2-hydroxypropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573393
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 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 70644660) is 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](O)[C@@H]2O)C1=O.
What is the InChIKey of 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is CPDLQUCIPXCTHZ-KFKQIDRLSA-N. The full InChI is InChI=1S/C25H27Cl2NO5/c1-25(13-21(30)31)12-18(15-3-2-4-17(27)11-15)22(14-5-7-16(26)8-6-14)28(24(25)33)19-9-10-20(29)23(19)32/h2-8,11,18-20,22-23,29,32H,9-10,12-13H2,1H3,(H,30,31)/t18-,19+,20+,22?,23-,25-/m1/s1.
What are the key properties of 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 492.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S,2R,3S)-2,3-dihydroxycyclopentyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 70644660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).