1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone

C36H40Cl2N4O5 — CID 18333229

IUPAC1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C36H40Cl2N4O5/c1-45-30-19-24(20-31(46-2)33(30)47-3)35(44)42-15-6-13-36(22-42,25-9-10-26(37)27(38)21-25)14-18-41-16-11-23(12-17-41)32(43)34-39-28-7-4-5-8-29(28)40-34/h4-5,7-10,19-21,23H,6,11-18,22H2,1-3H3,(H,39,40)
InChIKeyYFLVBLGPNPZEMG-UHFFFAOYSA-N
MW679.65 g/mol
LogP7.05
Rot. Bonds10

About 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone

1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone (PubChem CID 18333229) has the molecular formula C36H40Cl2N4O5 and a molecular weight of 679.65 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone
PubChem CID18333229
Molecular FormulaC36H40Cl2N4O5
Molecular Weight679.65 g/mol
Exact Mass678.24
IUPAC Name1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C36H40Cl2N4O5/c1-45-30-19-24(20-31(46-2)33(30)47-3)35(44)42-15-6-13-36(22-42,25-9-10-26(37)27(38)21-25)14-18-41-16-11-23(12-17-41)32(43)34-39-28-7-4-5-8-29(28)40-34/h4-5,7-10,19-21,23H,6,11-18,22H2,1-3H3,(H,39,40)
InChIKeyYFLVBLGPNPZEMG-UHFFFAOYSA-N
XLogP7.05
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.65
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone (CID 18333229) is 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone is COc1cc(C(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone?
The InChIKey is YFLVBLGPNPZEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2N4O5/c1-45-30-19-24(20-31(46-2)33(30)47-3)35(44)42-15-6-13-36(22-42,25-9-10-26(37)27(38)21-25)14-18-41-16-11-23(12-17-41)32(43)34-39-28-7-4-5-8-29(28)40-34/h4-5,7-10,19-21,23H,6,11-18,22H2,1-3H3,(H,39,40).
What are the key properties of 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone?
1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone has a molecular weight of 679.65 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 18333229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).