2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

C27H27ClN4O2 — CID 11518511

IUPAC2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31)
InChIKeyLKKIDFQBVDANKO-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.27
Rot. Bonds7

About 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide

2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11518511) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11518511
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2nc(-c3ccc(OCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1
InChIInChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31)
InChIKeyLKKIDFQBVDANKO-UHFFFAOYSA-N
XLogP5.27
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide (CID 11518511) is 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2nc(-c3ccc(OCC4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is LKKIDFQBVDANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31).
What are the key properties of 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide?
2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 474.99 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methoxy]phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11518511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).