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

C31H30Cl2N4O3 — CID 11157447

IUPACtert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C31H30Cl2N4O3/c1-30(2,3)40-29(38)37-13-11-31(12-14-37,19-39-28-35-26-16-24(32)25(33)17-27(26)36-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-34/h4-10,15-17H,11-14,19H2,1-3H3,(H,35,36)
InChIKeyCENQZWRQLNFUBT-UHFFFAOYSA-N
MW577.51 g/mol
LogP7.76
Rot. Bonds5

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

tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 11157447) has the molecular formula C31H30Cl2N4O3 and a molecular weight of 577.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID11157447
Molecular FormulaC31H30Cl2N4O3
Molecular Weight577.51 g/mol
Exact Mass576.17
IUPAC Nametert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C31H30Cl2N4O3/c1-30(2,3)40-29(38)37-13-11-31(12-14-37,19-39-28-35-26-16-24(32)25(33)17-27(26)36-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-34/h4-10,15-17H,11-14,19H2,1-3H3,(H,35,36)
InChIKeyCENQZWRQLNFUBT-UHFFFAOYSA-N
XLogP7.76
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate (CID 11157447) is tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2nc3cc(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]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is CENQZWRQLNFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O3/c1-30(2,3)40-29(38)37-13-11-31(12-14-37,19-39-28-35-26-16-24(32)25(33)17-27(26)36-28)23-9-7-21(8-10-23)22-6-4-5-20(15-22)18-34/h4-10,15-17H,11-14,19H2,1-3H3,(H,35,36).
What are the key properties of tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 577.51 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11157447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).