tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate

C32H33Cl2N5O2 — CID 11365345

IUPACtert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C32H33Cl2N5O2/c1-32(2,3)41-31(40)39-13-11-23(12-14-39)30(36-19-29-37-27-16-25(33)26(34)17-28(27)38-29)22-9-7-21(8-10-22)24-6-4-5-20(15-24)18-35/h4-10,15-17,23,30,36H,11-14,19H2,1-3H3,(H,37,38)
InChIKeyFCPMJJLWVSACDQ-UHFFFAOYSA-N
MW590.56 g/mol
LogP7.89
Rot. Bonds6

About tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11365345) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID11365345
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC Nametert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C32H33Cl2N5O2/c1-32(2,3)41-31(40)39-13-11-23(12-14-39)30(36-19-29-37-27-16-25(33)26(34)17-28(27)38-29)22-9-7-21(8-10-22)24-6-4-5-20(15-24)18-35/h4-10,15-17,23,30,36H,11-14,19H2,1-3H3,(H,37,38)
InChIKeyFCPMJJLWVSACDQ-UHFFFAOYSA-N
XLogP7.89
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile
CID 11192244
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213
tert-butyl 2-[4-(3-cyanophenyl)phenyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 146471172
3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
CID 67219173
tert-butyl 4-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750129
1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide
CID 156818205
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075
tert-butyl-[[(S)-(4-chlorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 175975859
tert-butyl 4-[2-[3-(3-cyanophenyl)-N-(4-ethoxy-4-oxobutanoyl)-5-methoxycarbonylanilino]ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate (CID 11365345) is tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(NCc2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is FCPMJJLWVSACDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N5O2/c1-32(2,3)41-31(40)39-13-11-23(12-14-39)30(36-19-29-37-27-16-25(33)26(34)17-28(27)38-29)22-9-7-21(8-10-22)24-6-4-5-20(15-24)18-35/h4-10,15-17,23,30,36H,11-14,19H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 590.56 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).