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

C25H27Cl2NO3 — CID 89481768

IUPAC2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CCCC2)NC1=O
InChIInChI=1S/C25H27Cl2NO3/c26-19-10-8-16(9-11-19)23(15-4-1-2-5-15)24-21(17-6-3-7-20(27)12-17)13-18(14-22(29)30)25(31)28-24/h3,6-12,15,18,21,23-24H,1-2,4-5,13-14H2,(H,28,31)(H,29,30)/t18-,21-,23?,24+/m1/s1
InChIKeyOOJOGQJUCFQVLH-FKSXQCMUSA-N
MW460.40 g/mol
LogP6.03
Rot. Bonds6

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

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481768) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
PubChem CID89481768
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Name2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CCCC2)NC1=O
InChIInChI=1S/C25H27Cl2NO3/c26-19-10-8-16(9-11-19)23(15-4-1-2-5-15)24-21(17-6-3-7-20(27)12-17)13-18(14-22(29)30)25(31)28-24/h3,6-12,15,18,21,23-24H,1-2,4-5,13-14H2,(H,28,31)(H,29,30)/t18-,21-,23?,24+/m1/s1
InChIKeyOOJOGQJUCFQVLH-FKSXQCMUSA-N
XLogP6.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 89481857
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481271
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481309
5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-one
CID 89481668
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481361
(5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]piperidin-2-one
CID 89482128
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopentylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591327
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclobutylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 56591329
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]acetic acid
CID 58573344
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89481723
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
2-[5-(3-chlorophenyl)-6-[2-(4-chlorophenyl)propan-2-yl]-6-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89482239

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid (CID 89481768) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid is O=C(O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](C(c2ccc(Cl)cc2)C2CCCC2)NC1=O.
What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is OOJOGQJUCFQVLH-FKSXQCMUSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c26-19-10-8-16(9-11-19)23(15-4-1-2-5-15)24-21(17-6-3-7-20(27)12-17)13-18(14-22(29)30)25(31)28-24/h3,6-12,15,18,21,23-24H,1-2,4-5,13-14H2,(H,28,31)(H,29,30)/t18-,21-,23?,24+/m1/s1.
What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 460.40 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).