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

C38H41ClFN5O4 — CID 168678378

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(O)cc3)ccc21
InChIInChI=1S/C38H41ClFN5O4/c1-48-21-20-45-35-14-10-28(38(47)41-17-3-4-26-7-12-31(46)13-8-26)22-34(35)42-36(45)24-44-18-15-27(16-19-44)33-5-2-6-37(43-33)49-25-29-9-11-30(39)23-32(29)40/h2,5-14,22-23,27,46H,3-4,15-21,24-25H2,1H3,(H,41,47)
InChIKeyQBZXXYQIIPHWEQ-UHFFFAOYSA-N
MW686.23 g/mol
LogP6.90
Rot. Bonds14

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 168678378) has the molecular formula C38H41ClFN5O4 and a molecular weight of 686.23 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-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-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID168678378
Molecular FormulaC38H41ClFN5O4
Molecular Weight686.23 g/mol
Exact Mass685.28
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(O)cc3)ccc21
InChIInChI=1S/C38H41ClFN5O4/c1-48-21-20-45-35-14-10-28(38(47)41-17-3-4-26-7-12-31(46)13-8-26)22-34(35)42-36(45)24-44-18-15-27(16-19-44)33-5-2-6-37(43-33)49-25-29-9-11-30(39)23-32(29)40/h2,5-14,22-23,27,46H,3-4,15-21,24-25H2,1H3,(H,41,47)
InChIKeyQBZXXYQIIPHWEQ-UHFFFAOYSA-N
XLogP6.90
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.23
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

Jtk-109
CID 11686018
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617
2-[4-[[5-Acetamido-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10188772
2-[4-[(5-Acetamido-2-morpholino-phenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11227075
2-(4-(2-(1-(4-chlorobenzyl)piperidin-4-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11511483
2-(4-((1-(4-chlorobenzyl)piperidin-3-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11691398
2-(4-(2-(1-(4-chlorobenzyl)piperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11712859
2-[4-(4''-chloro-4-dimethylaminobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11844938
2-[4-(4-carbamoyl-4''-chlorobiphenyl-2-ylmethoxy)phenyl]-1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
CID 11845100

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-(4-hydroxyphenyl)propyl]-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-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 168678378) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-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-(4-hydroxyphenyl)propyl]-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-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCCCc3ccc(O)cc3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is QBZXXYQIIPHWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN5O4/c1-48-21-20-45-35-14-10-28(38(47)41-17-3-4-26-7-12-31(46)13-8-26)22-34(35)42-36(45)24-44-18-15-27(16-19-44)33-5-2-6-37(43-33)49-25-29-9-11-30(39)23-32(29)40/h2,5-14,22-23,27,46H,3-4,15-21,24-25H2,1H3,(H,41,47).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 686.23 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-hydroxyphenyl)propyl]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).