2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid

C34H38N2O5 — CID 174494875

IUPAC2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1CCN(CCC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C34H38N2O5/c37-31(26-8-3-1-4-9-26)36-22-17-34(18-23-36,27-10-5-2-6-11-27)16-21-35-19-14-25(15-20-35)24-30-28(32(38)39)12-7-13-29(30)33(40)41/h1-13,25H,14-24H2,(H,38,39)(H,40,41)
InChIKeyPFEXALHLSKZQSH-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.60
Rot. Bonds9

About 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid

2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174494875) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174494875
Molecular FormulaC34H38N2O5
Molecular Weight554.69 g/mol
Exact Mass554.28
IUPAC Name2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1CC1CCN(CCC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C34H38N2O5/c37-31(26-8-3-1-4-9-26)36-22-17-34(18-23-36,27-10-5-2-6-11-27)16-21-35-19-14-25(15-20-35)24-30-28(32(38)39)12-7-13-29(30)33(40)41/h1-13,25H,14-24H2,(H,38,39)(H,40,41)
InChIKeyPFEXALHLSKZQSH-UHFFFAOYSA-N
XLogP5.60
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
1-benzoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240952
ethane;[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
CID 91268027
[4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-phenylpiperidin-1-yl]-cyclopropylmethanone
CID 141199609
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
4-[2-(4-benzylpiperidin-1-yl)ethyl]-4-(3-methylphenyl)-1-tritylpiperidine
CID 19078305
3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 10031065
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 58727936

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid (CID 174494875) is 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1CC1CCN(CCC2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PFEXALHLSKZQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c37-31(26-8-3-1-4-9-26)36-22-17-34(18-23-36,27-10-5-2-6-11-27)16-21-35-19-14-25(15-20-35)24-30-28(32(38)39)12-7-13-29(30)33(40)41/h1-13,25H,14-24H2,(H,38,39)(H,40,41).
What are the key properties of 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid?
2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1-benzoyl-4-phenylpiperidin-4-yl)ethyl]piperidin-4-yl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).