2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid

C27H26Cl2N2O4 — CID 146494285

IUPAC2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid
SMILESCc1cc(C#N)cc2c1C=C(Cc1c(Cl)ccc(C(=O)N3CCC(OCC(=O)O)CC3)c1Cl)C2C
InChIInChI=1S/C27H26Cl2N2O4/c1-15-9-17(13-30)10-22-16(2)18(11-21(15)22)12-23-24(28)4-3-20(26(23)29)27(34)31-7-5-19(6-8-31)35-14-25(32)33/h3-4,9-11,16,19H,5-8,12,14H2,1-2H3,(H,32,33)
InChIKeySQZWBKCUBOHAPO-UHFFFAOYSA-N
MW513.42 g/mol
LogP5.62
Rot. Bonds6

About 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid

2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 146494285) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid
PubChem CID146494285
Molecular FormulaC27H26Cl2N2O4
Molecular Weight513.42 g/mol
Exact Mass512.13
IUPAC Name2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid
SMILESCc1cc(C#N)cc2c1C=C(Cc1c(Cl)ccc(C(=O)N3CCC(OCC(=O)O)CC3)c1Cl)C2C
InChIInChI=1S/C27H26Cl2N2O4/c1-15-9-17(13-30)10-22-16(2)18(11-21(15)22)12-23-24(28)4-3-20(26(23)29)27(34)31-7-5-19(6-8-31)35-14-25(32)33/h3-4,9-11,16,19H,5-8,12,14H2,1-2H3,(H,32,33)
InChIKeySQZWBKCUBOHAPO-UHFFFAOYSA-N
XLogP5.62
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid with MolForge

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Related Compounds

2-[1-[3,5-dichloro-4-[(6-ethynyl-1,4-dimethyl-1H-inden-2-yl)methyl]pyridine-2-carbonyl]piperidin-4-yl]acetic acid
CID 145206463
2-[6-chloro-2-methyl-3-(morpholine-4-carbonyl)benzoyl]-3,7-dimethyl-3H-indene-5-carbonitrile
CID 146494287
2-[[2,6-dichloro-3-(4-cyclobutylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159126625
1-[[2,6-dichloro-3-[4-(2-hydroxyprop-2-enyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylindole-5-carbonitrile
CID 160900415
2-[1-(4-methylthiophene-3-carbonyl)piperidin-4-yl]oxyacetic acid
CID 79802681
2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]oxyacetic acid
CID 63869220
2-[[2,6-dichloro-3-(4-ethylpiperidine-1-carbonyl)phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(methoxymethyl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile;2-[[2,6-dichloro-3-[4-(2-methylbutan-2-yl)piperidine-1-carbonyl]phenyl]methyl]-3,7-dimethylbenzimidazole-5-carbonitrile
CID 159248405
2-[1-(3,6-dichloropyridazine-4-carbonyl)piperidin-4-yl]oxyacetic acid
CID 63870220
2-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870230
2-[1-(4-cyano-6-methyl-2-pyridinyl)piperidin-4-yl]oxyacetic acid
CID 114765410
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
2-[1-(2-bromobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870210

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid (CID 146494285) is 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid is Cc1cc(C#N)cc2c1C=C(Cc1c(Cl)ccc(C(=O)N3CCC(OCC(=O)O)CC3)c1Cl)C2C.
What is the InChIKey of 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is SQZWBKCUBOHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-15-9-17(13-30)10-22-16(2)18(11-21(15)22)12-23-24(28)4-3-20(26(23)29)27(34)31-7-5-19(6-8-31)35-14-25(32)33/h3-4,9-11,16,19H,5-8,12,14H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 513.42 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,4-dichloro-3-[(6-cyano-1,4-dimethyl-1H-inden-2-yl)methyl]benzoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 146494285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).