3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide

C36H42ClN5O — CID 18523515

IUPAC3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1c(CN2CCC(c3ccccc3)(c3ccccc3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C36H42ClN5O/c1-2-41-21-9-14-32(41)24-38-35(43)34-33(39-27-42(34)25-28-15-17-31(37)18-16-28)26-40-22-19-36(20-23-40,29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,27,32H,2,9,14,19-26H2,1H3,(H,38,43)
InChIKeyOFWAGLOSYBXIAM-UHFFFAOYSA-N
MW596.22 g/mol
LogP6.38
Rot. Bonds10

About 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide (PubChem CID 18523515) has the molecular formula C36H42ClN5O and a molecular weight of 596.22 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide
PubChem CID18523515
Molecular FormulaC36H42ClN5O
Molecular Weight596.22 g/mol
Exact Mass595.31
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1c(CN2CCC(c3ccccc3)(c3ccccc3)CC2)ncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C36H42ClN5O/c1-2-41-21-9-14-32(41)24-38-35(43)34-33(39-27-42(34)25-28-15-17-31(37)18-16-28)26-40-22-19-36(20-23-40,29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,27,32H,2,9,14,19-26H2,1H3,(H,38,43)
InChIKeyOFWAGLOSYBXIAM-UHFFFAOYSA-N
XLogP6.38
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.22
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide (CID 18523515) is 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide is CCN1CCCC1CNC(=O)c1c(CN2CCC(c3ccccc3)(c3ccccc3)CC2)ncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide?
The InChIKey is OFWAGLOSYBXIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O/c1-2-41-21-9-14-32(41)24-38-35(43)34-33(39-27-42(34)25-28-15-17-31(37)18-16-28)26-40-22-19-36(20-23-40,29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-8,10-13,15-18,27,32H,2,9,14,19-26H2,1H3,(H,38,43).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide has a molecular weight of 596.22 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(4,4-diphenylpiperidin-1-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 18523515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).