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

C35H36ClFN6O4 — CID 168678387

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(=O)[nH]c3)ccc21
InChIInChI=1S/C35H36ClFN6O4/c1-46-16-15-43-31-9-7-25(35(45)39-20-23-5-10-33(44)38-19-23)17-30(31)40-32(43)21-42-13-11-24(12-14-42)29-3-2-4-34(41-29)47-22-26-6-8-27(36)18-28(26)37/h2-10,17-19,24H,11-16,20-22H2,1H3,(H,38,44)(H,39,45)
InChIKeyLIOALRRZOORPGJ-UHFFFAOYSA-N
MW659.16 g/mol
LogP5.45
Rot. Bonds12

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 168678387) has the molecular formula C35H36ClFN6O4 and a molecular weight of 659.16 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide
PubChem CID168678387
Molecular FormulaC35H36ClFN6O4
Molecular Weight659.16 g/mol
Exact Mass658.25
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(=O)[nH]c3)ccc21
InChIInChI=1S/C35H36ClFN6O4/c1-46-16-15-43-31-9-7-25(35(45)39-20-23-5-10-33(44)38-19-23)17-30(31)40-32(43)21-42-13-11-24(12-14-42)29-3-2-4-34(41-29)47-22-26-6-8-27(36)18-28(26)37/h2-10,17-19,24H,11-16,20-22H2,1H3,(H,38,44)(H,39,45)
InChIKeyLIOALRRZOORPGJ-UHFFFAOYSA-N
XLogP5.45
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]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]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide (CID 168678387) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCc3ccc(=O)[nH]c3)ccc21.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide?
The InChIKey is LIOALRRZOORPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN6O4/c1-46-16-15-43-31-9-7-25(35(45)39-20-23-5-10-33(44)38-19-23)17-30(31)40-32(43)21-42-13-11-24(12-14-42)29-3-2-4-34(41-29)47-22-26-6-8-27(36)18-28(26)37/h2-10,17-19,24H,11-16,20-22H2,1H3,(H,38,44)(H,39,45).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 659.16 g/mol, XLogP of 5.45, 12 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]-1-(2-methoxyethyl)-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).