2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C35H39ClFN7O3 — CID 168678369

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCn3ccnc3)ccc21
InChIInChI=1S/C35H39ClFN7O3/c1-46-19-18-44-32-9-7-26(35(45)39-12-3-14-43-17-13-38-24-43)20-31(32)40-33(44)22-42-15-10-25(11-16-42)30-4-2-5-34(41-30)47-23-27-6-8-28(36)21-29(27)37/h2,4-9,13,17,20-21,24-25H,3,10-12,14-16,18-19,22-23H2,1H3,(H,39,45)
InChIKeyNELCBJFGICGIJS-UHFFFAOYSA-N
MW660.19 g/mol
LogP5.85
Rot. Bonds14

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678369) has the molecular formula C35H39ClFN7O3 and a molecular weight of 660.19 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678369
Molecular FormulaC35H39ClFN7O3
Molecular Weight660.19 g/mol
Exact Mass659.28
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCn3ccnc3)ccc21
InChIInChI=1S/C35H39ClFN7O3/c1-46-19-18-44-32-9-7-26(35(45)39-12-3-14-43-17-13-38-24-43)20-31(32)40-33(44)22-42-15-10-25(11-16-42)30-4-2-5-34(41-30)47-23-27-6-8-28(36)21-29(27)37/h2,4-9,13,17,20-21,24-25H,3,10-12,14-16,18-19,22-23H2,1H3,(H,39,45)
InChIKeyNELCBJFGICGIJS-UHFFFAOYSA-N
XLogP5.85
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.19
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678369) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCn3ccnc3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is NELCBJFGICGIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O3/c1-46-19-18-44-32-9-7-26(35(45)39-12-3-14-43-17-13-38-24-43)20-31(32)40-33(44)22-42-15-10-25(11-16-42)30-4-2-5-34(41-30)47-23-27-6-8-28(36)21-29(27)37/h2,4-9,13,17,20-21,24-25H,3,10-12,14-16,18-19,22-23H2,1H3,(H,39,45).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 660.19 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-imidazol-1-ylpropyl)-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).