N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

C27H26FN3O3 — CID 18733256

IUPACN-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26FN3O3/c1-18(2)14-30(27(32)19-11-12-24-25(13-19)34-17-33-24)16-26-29-22-9-5-6-10-23(22)31(26)15-20-7-3-4-8-21(20)28/h3-13,18H,14-17H2,1-2H3
InChIKeySJPYNFZNLAONLZ-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.25
Rot. Bonds7

About N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide

N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 18733256) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
PubChem CID18733256
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1F)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26FN3O3/c1-18(2)14-30(27(32)19-11-12-24-25(13-19)34-17-33-24)16-26-29-22-9-5-6-10-23(22)31(26)15-20-7-3-4-8-21(20)28/h3-13,18H,14-17H2,1-2H3
InChIKeySJPYNFZNLAONLZ-UHFFFAOYSA-N
XLogP5.25
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoimidazol-1-YL-(4-methoxy-phenyl)-methanone
CID 710646
2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)ethan-1-one
CID 4962804
(2-Amino-benzoimidazol-1-yl)-(3,4-dimethoxy-phenyl)-methanone
CID 24746866
N-(1H-benzimidazol-2-ylmethyl)-3,4-dimethoxybenzamide
CID 751094
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486
1-[4-(6-Fluoro-2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 44522179
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090030
3,4-dimethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 1262390
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
CID 2208803
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4236237
1-(3,4,5-Trimethoxy-benzoyl)-3-[2-[4-[1-(4-fluoro-benzyl)-1H-benzoimidazole-2-carbonyl]-piperidin-1-yl]-ethyl]-3-(3,4-dimethoxy-phenyl)-pyrrolidine
CID 9918576

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 18733256) is N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CN(Cc1nc2ccccc2n1Cc1ccccc1F)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is SJPYNFZNLAONLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-18(2)14-30(27(32)19-11-12-24-25(13-19)34-17-33-24)16-26-29-22-9-5-6-10-23(22)31(26)15-20-7-3-4-8-21(20)28/h3-13,18H,14-17H2,1-2H3.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 18733256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).