N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide

C29H23F3N4O4 — CID 67011613

IUPACN-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1ccc(OCCOc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C29H23F3N4O4/c30-29(31,32)40-27-6-2-1-5-26(27)39-15-14-38-23-10-8-22(9-11-23)36-19-35-24-16-21(7-12-25(24)36)28(37)34-18-20-4-3-13-33-17-20/h1-13,16-17,19H,14-15,18H2,(H,34,37)
InChIKeyOCMZUDNIFRWBHN-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.71
Rot. Bonds10

About N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide

N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide (PubChem CID 67011613) has the molecular formula C29H23F3N4O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
PubChem CID67011613
Molecular FormulaC29H23F3N4O4
Molecular Weight548.52 g/mol
Exact Mass548.17
IUPAC NameN-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1ccc(OCCOc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C29H23F3N4O4/c30-29(31,32)40-27-6-2-1-5-26(27)39-15-14-38-23-10-8-22(9-11-23)36-19-35-24-16-21(7-12-25(24)36)28(37)34-18-20-4-3-13-33-17-20/h1-13,16-17,19H,14-15,18H2,(H,34,37)
InChIKeyOCMZUDNIFRWBHN-UHFFFAOYSA-N
XLogP5.71
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-methoxyphenoxy)propoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 67012284
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11751247
1-[3-(3-phenylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11259761
ethyl 4-[4-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenoxy]hexanoate
CID 69069769
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
N-(furan-2-ylmethyl)-1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxamide
CID 4546936
1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 11328540
1-[3-[(4-chlorocyclohexyl)methylamino]phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 143011539
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
N-(pyridin-3-ylmethyl)-3-[1-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]benzimidazol-5-yl]benzamide
CID 57386158
4-(3-methylbutoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199623

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide (CID 67011613) is N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1ccc(OCCOc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide?
The InChIKey is OCMZUDNIFRWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4/c30-29(31,32)40-27-6-2-1-5-26(27)39-15-14-38-23-10-8-22(9-11-23)36-19-35-24-16-21(7-12-25(24)36)28(37)34-18-20-4-3-13-33-17-20/h1-13,16-17,19H,14-15,18H2,(H,34,37).
What are the key properties of N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide?
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide has a molecular weight of 548.52 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 67011613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).