[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone

C33H35Cl2N5O3 — CID 124798833

IUPAC[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
SMILESCOc1ccc(Cn2c(CN3CCC(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C33H35Cl2N5O3/c1-43-26-9-6-23(7-10-26)21-40-30-5-3-2-4-29(30)36-31(40)22-37-14-12-24(13-15-37)32(41)38-16-18-39(19-17-38)33(42)27-11-8-25(34)20-28(27)35/h2-11,20,24H,12-19,21-22H2,1H3
InChIKeyWEPVKVFHJZZFFW-UHFFFAOYSA-N
MW620.58 g/mol
LogP5.60
Rot. Bonds7

About [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone

[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone (PubChem CID 124798833) has the molecular formula C33H35Cl2N5O3 and a molecular weight of 620.58 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
PubChem CID124798833
Molecular FormulaC33H35Cl2N5O3
Molecular Weight620.58 g/mol
Exact Mass619.21
IUPAC Name[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
SMILESCOc1ccc(Cn2c(CN3CCC(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C33H35Cl2N5O3/c1-43-26-9-6-23(7-10-26)21-40-30-5-3-2-4-29(30)36-31(40)22-37-14-12-24(13-15-37)32(41)38-16-18-39(19-17-38)33(42)27-11-8-25(34)20-28(27)35/h2-11,20,24H,12-19,21-22H2,1H3
InChIKeyWEPVKVFHJZZFFW-UHFFFAOYSA-N
XLogP5.60
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124793734
(4-benzylpiperazin-1-yl)-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone
CID 124797684
[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 124797078
N-(2,6-dimethylphenyl)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124798205
(4-butylpiperazin-1-yl)-[(3S)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]methanone
CID 124824788
1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 124824584
N-butyl-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]-N-propylpiperidine-4-carboxamide
CID 124823623
[(3S)-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 124793127
[(3R)-1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124913737
[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-[1-[(1-propan-2-ylbenzimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 124807147
1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-ethyl-N-methylpiperidine-4-carboxamide
CID 124801929
N-[(4-chlorophenyl)methyl]-1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxamide
CID 124782099

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone (CID 124798833) is [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone is COc1ccc(Cn2c(CN3CCC(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5Cl)CC4)CC3)nc3ccccc32)cc1.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is WEPVKVFHJZZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O3/c1-43-26-9-6-23(7-10-26)21-40-30-5-3-2-4-29(30)36-31(40)22-37-14-12-24(13-15-37)32(41)38-16-18-39(19-17-38)33(42)27-11-8-25(34)20-28(27)35/h2-11,20,24H,12-19,21-22H2,1H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone?
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 620.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)piperazin-1-yl]-[1-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 124798833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).