tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate

C26H27Cl2N3O2 — CID 58851926

IUPACtert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H27Cl2N3O2/c1-26(2,3)33-25(32)31-14-12-17(13-15-31)22-16-29-23(18-4-8-20(27)9-5-18)24(30-22)19-6-10-21(28)11-7-19/h4-11,16-17H,12-15H2,1-3H3
InChIKeyPMVYPMFCQCTIQP-UHFFFAOYSA-N
MW484.43 g/mol
LogP7.23
Rot. Bonds3

About tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 58851926) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID58851926
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC Nametert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H27Cl2N3O2/c1-26(2,3)33-25(32)31-14-12-17(13-15-31)22-16-29-23(18-4-8-20(27)9-5-18)24(30-22)19-6-10-21(28)11-7-19/h4-11,16-17H,12-15H2,1-3H3
InChIKeyPMVYPMFCQCTIQP-UHFFFAOYSA-N
XLogP7.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-[1-(5-chloro-2-pyridinyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 118166904
tert-butyl 4-[3-(4-chlorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 158574740
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate (CID 58851926) is tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is PMVYPMFCQCTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-26(2,3)33-25(32)31-14-12-17(13-15-31)22-16-29-23(18-4-8-20(27)9-5-18)24(30-22)19-6-10-21(28)11-7-19/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 484.43 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58851926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).