2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid

C23H26Cl2N4O3 — CID 67338817

IUPAC2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(C1CCN(c2c(Cl)cncc2Cl)CC1)N1CCN(C(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C23H26Cl2N4O3/c24-19-13-26-14-20(25)21(19)27-8-6-17(7-9-27)22(30)28-10-11-29(23(31)32)18(15-28)12-16-4-2-1-3-5-16/h1-5,13-14,17-18H,6-12,15H2,(H,31,32)
InChIKeyAIAUZBRQNZTXHT-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.04
Rot. Bonds4

About 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid

2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid (PubChem CID 67338817) has the molecular formula C23H26Cl2N4O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid
PubChem CID67338817
Molecular FormulaC23H26Cl2N4O3
Molecular Weight477.39 g/mol
Exact Mass476.14
IUPAC Name2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(C1CCN(c2c(Cl)cncc2Cl)CC1)N1CCN(C(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C23H26Cl2N4O3/c24-19-13-26-14-20(25)21(19)27-8-6-17(7-9-27)22(30)28-10-11-29(23(31)32)18(15-28)12-16-4-2-1-3-5-16/h1-5,13-14,17-18H,6-12,15H2,(H,31,32)
InChIKeyAIAUZBRQNZTXHT-UHFFFAOYSA-N
XLogP4.04
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzylamino)ethyl]-1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide
CID 45275022
[1-(3-chloro-5-methyl-4-pyridinyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 90700065
1-(3-chloro-5-phenyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 45274288
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(3S)-1-(3-chloro-5-phenyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 45275778
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
1-(4-acetyl-2-benzylpiperazin-1-yl)propan-1-one
CID 110477513
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate
CID 157421868
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid (CID 67338817) is 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid is O=C(C1CCN(c2c(Cl)cncc2Cl)CC1)N1CCN(C(=O)O)C(Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is AIAUZBRQNZTXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O3/c24-19-13-26-14-20(25)21(19)27-8-6-17(7-9-27)22(30)28-10-11-29(23(31)32)18(15-28)12-16-4-2-1-3-5-16/h1-5,13-14,17-18H,6-12,15H2,(H,31,32).
What are the key properties of 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid?
2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 477.39 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67338817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).