N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

C30H38ClN5O2 — CID 46932597

IUPACN-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5ccccc5Cl)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C30H38ClN5O2/c1-20(2)28-33-26-9-5-7-24(27(26)34-28)29(37)32-18-21-10-14-35(15-11-21)19-22-12-16-36(17-13-22)30(38)23-6-3-4-8-25(23)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyCSTYAWWUQDXEGJ-UHFFFAOYSA-N
MW536.12 g/mol
LogP5.33
Rot. Bonds7

About N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 46932597) has the molecular formula C30H38ClN5O2 and a molecular weight of 536.12 g/mol. Its IUPAC name is N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID46932597
Molecular FormulaC30H38ClN5O2
Molecular Weight536.12 g/mol
Exact Mass535.27
IUPAC NameN-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5ccccc5Cl)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C30H38ClN5O2/c1-20(2)28-33-26-9-5-7-24(27(26)34-28)29(37)32-18-21-10-14-35(15-11-21)19-22-12-16-36(17-13-22)30(38)23-6-3-4-8-25(23)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,37)(H,33,34)
InChIKeyCSTYAWWUQDXEGJ-UHFFFAOYSA-N
XLogP5.33
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 46932597) is N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(C(=O)c5ccccc5Cl)CC4)CC3)cccc2[nH]1.
What is the InChIKey of N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is CSTYAWWUQDXEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O2/c1-20(2)28-33-26-9-5-7-24(27(26)34-28)29(37)32-18-21-10-14-35(15-11-21)19-22-12-16-36(17-13-22)30(38)23-6-3-4-8-25(23)31/h3-9,20-22H,10-19H2,1-2H3,(H,32,37)(H,33,34).
What are the key properties of N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 536.12 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 46932597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).