2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid

C25H21FN4O3 — CID 54184518

IUPAC2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCC(c1nc2cc(OCc3ccccc3)c(F)cc2[nH]1)c1nc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C25H21FN4O3/c1-14(24-29-18-9-8-16(25(31)32)10-21(18)30(24)2)23-27-19-11-17(26)22(12-20(19)28-23)33-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyPEDQCUMFHOKWMX-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.02
Rot. Bonds6

About 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid

2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 54184518) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID54184518
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESCC(c1nc2cc(OCc3ccccc3)c(F)cc2[nH]1)c1nc2ccc(C(=O)O)cc2n1C
InChIInChI=1S/C25H21FN4O3/c1-14(24-29-18-9-8-16(25(31)32)10-21(18)30(24)2)23-27-19-11-17(26)22(12-20(19)28-23)33-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyPEDQCUMFHOKWMX-UHFFFAOYSA-N
XLogP5.02
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537793
2-[2-[[2-[1-(6-fluoro-4-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537935
2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537893
2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537823
3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
CID 166113957
2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
CID 18537931
2-[2-[1-(1-methylbenzimidazol-2-yl)ethyl]-3H-benzimidazol-5-yl]guanidine
CID 141002897
3-(5,6-difluoro-1H-benzimidazol-2-yl)benzimidazole-5-carboxylic acid
CID 163890077
2-propan-2-yl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 17368247
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid (CID 54184518) is 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid is CC(c1nc2cc(OCc3ccccc3)c(F)cc2[nH]1)c1nc2ccc(C(=O)O)cc2n1C.
What is the InChIKey of 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is PEDQCUMFHOKWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-14(24-29-18-9-8-16(25(31)32)10-21(18)30(24)2)23-27-19-11-17(26)22(12-20(19)28-23)33-13-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 444.47 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-fluoro-5-phenylmethoxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 54184518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).