1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid

C25H26ClN3O2 — CID 23323968

IUPAC1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2nc(N3CCCC(C(=O)O)C3)cnc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H26ClN3O2/c1-16(2)17-8-10-18(11-9-17)24-23(19-5-3-7-21(26)13-19)27-14-22(28-24)29-12-4-6-20(15-29)25(30)31/h3,5,7-11,13-14,16,20H,4,6,12,15H2,1-2H3,(H,30,31)
InChIKeyMZDCFTBXIAXSLD-UHFFFAOYSA-N
MW435.96 g/mol
LogP5.89
Rot. Bonds5

About 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid

1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid (PubChem CID 23323968) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid
PubChem CID23323968
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(-c2nc(N3CCCC(C(=O)O)C3)cnc2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H26ClN3O2/c1-16(2)17-8-10-18(11-9-17)24-23(19-5-3-7-21(26)13-19)27-14-22(28-24)29-12-4-6-20(15-29)25(30)31/h3,5,7-11,13-14,16,20H,4,6,12,15H2,1-2H3,(H,30,31)
InChIKeyMZDCFTBXIAXSLD-UHFFFAOYSA-N
XLogP5.89
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 56767537
1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220226
N-(4-propan-2-ylphenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 16875992
(3R)-1-[5-(3-chlorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220358
1-(3-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 174980645
1-[5-(4-chlorophenyl)-6-(3-chloro-4-pyridinyl)pyrazin-2-yl]piperidine-3-carboxamide
CID 71199862
1-(6-phenylpyrimidin-4-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 90519234
1-(6-ethyl-2-phenylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 71564056
(3S)-N-(3-chlorophenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 92726481
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
(3R)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 92892093
1-(6,7-difluoroquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 122051206

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid (CID 23323968) is 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid is CC(C)c1ccc(-c2nc(N3CCCC(C(=O)O)C3)cnc2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is MZDCFTBXIAXSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-16(2)17-8-10-18(11-9-17)24-23(19-5-3-7-21(26)13-19)27-14-22(28-24)29-12-4-6-20(15-29)25(30)31/h3,5,7-11,13-14,16,20H,4,6,12,15H2,1-2H3,(H,30,31).
What are the key properties of 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid?
1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 435.96 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23323968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).