2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide

C37H37ClFN7O4 — CID 168678391

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCC3=CC4=NC(=O)NC4C=C3)ccc21
InChIInChI=1S/C37H37ClFN7O4/c1-49-16-15-46-33-10-7-25(36(47)40-20-23-5-9-30-31(17-23)44-37(48)43-30)18-32(33)41-34(46)21-45-13-11-24(12-14-45)29-3-2-4-35(42-29)50-22-26-6-8-27(38)19-28(26)39/h2-10,17-19,24,30H,11-16,20-22H2,1H3,(H,40,47)(H,43,48)
InChIKeyAMEWBLCGAWJZGI-UHFFFAOYSA-N
MW698.20 g/mol
LogP5.59
Rot. Bonds12

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 168678391) has the molecular formula C37H37ClFN7O4 and a molecular weight of 698.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-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-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide
PubChem CID168678391
Molecular FormulaC37H37ClFN7O4
Molecular Weight698.20 g/mol
Exact Mass697.26
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide
SMILESCOCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCC3=CC4=NC(=O)NC4C=C3)ccc21
InChIInChI=1S/C37H37ClFN7O4/c1-49-16-15-46-33-10-7-25(36(47)40-20-23-5-9-30-31(17-23)44-37(48)43-30)18-32(33)41-34(46)21-45-13-11-24(12-14-45)29-3-2-4-35(42-29)50-22-26-6-8-27(38)19-28(26)39/h2-10,17-19,24,30H,11-16,20-22H2,1H3,(H,40,47)(H,43,48)
InChIKeyAMEWBLCGAWJZGI-UHFFFAOYSA-N
XLogP5.59
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.20
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(2-oxo-1,7a-dihydrobenzimidazol-5-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-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide (CID 168678391) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-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-[(2-oxo-1,7a-dihydrobenzimidazol-5-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-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide is COCCn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2cc(C(=O)NCC3=CC4=NC(=O)NC4C=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-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide?
The InChIKey is AMEWBLCGAWJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN7O4/c1-49-16-15-46-33-10-7-25(36(47)40-20-23-5-9-30-31(17-23)44-37(48)43-30)18-32(33)41-34(46)21-45-13-11-24(12-14-45)29-3-2-4-35(42-29)50-22-26-6-8-27(38)19-28(26)39/h2-10,17-19,24,30H,11-16,20-22H2,1H3,(H,40,47)(H,43,48).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)-N-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 698.20 g/mol, XLogP of 5.59, 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-[(2-oxo-1,7a-dihydrobenzimidazol-5-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).