4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide

C29H27Cl2N5O2 — CID 11410213

IUPAC4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(COc2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H27Cl2N5O2/c1-2-33-28(37)36-12-10-29(11-13-36,18-38-27-34-25-15-23(30)24(31)16-26(25)35-27)22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-32/h3-9,14-16H,2,10-13,18H2,1H3,(H,33,37)(H,34,35)
InChIKeyIHANBRMLKJZHJB-UHFFFAOYSA-N
MW548.47 g/mol
LogP6.55
Rot. Bonds6

About 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide

4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide (PubChem CID 11410213) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
PubChem CID11410213
Molecular FormulaC29H27Cl2N5O2
Molecular Weight548.47 g/mol
Exact Mass547.15
IUPAC Name4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(COc2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H27Cl2N5O2/c1-2-33-28(37)36-12-10-29(11-13-36,18-38-27-34-25-15-23(30)24(31)16-26(25)35-27)22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-32/h3-9,14-16H,2,10-13,18H2,1H3,(H,33,37)(H,34,35)
InChIKeyIHANBRMLKJZHJB-UHFFFAOYSA-N
XLogP6.55
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide (CID 11410213) is 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(COc2nc3cc(Cl)c(Cl)cc3[nH]2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is IHANBRMLKJZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-2-33-28(37)36-12-10-29(11-13-36,18-38-27-34-25-15-23(30)24(31)16-26(25)35-27)22-8-6-20(7-9-22)21-5-3-4-19(14-21)17-32/h3-9,14-16H,2,10-13,18H2,1H3,(H,33,37)(H,34,35).
What are the key properties of 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide?
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 548.47 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 11410213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).