3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid

C24H32FN3O3 — CID 67984401

IUPAC3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid
SMILESNC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(CCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C24H32FN3O3/c25-18-11-12-20-19(15-18)27-21(13-14-22(29)30)28(20)24(23(26)31,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2,(H2,26,31)(H,29,30)
InChIKeyZMCDUJAGUDTCEW-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.53
Rot. Bonds7

About 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid

3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid (PubChem CID 67984401) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid
PubChem CID67984401
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid
SMILESNC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(CCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C24H32FN3O3/c25-18-11-12-20-19(15-18)27-21(13-14-22(29)30)28(20)24(23(26)31,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2,(H2,26,31)(H,29,30)
InChIKeyZMCDUJAGUDTCEW-UHFFFAOYSA-N
XLogP4.53
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
CID 82331977
2,2-dicyclohexyl-2-[6-fluoro-2-(3-methyl-1,2-oxazol-5-yl)benzimidazol-1-yl]acetamide
CID 175290029
2,2-dicyclohexyl-2-[2-(2,6-difluorophenyl)benzimidazol-1-yl]acetamide
CID 175289983
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
2,2-dicyclohexyl-2-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]acetamide
CID 175290132
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
2-(chloromethyl)-1-cyclohexyl-5-fluorobenzimidazole
CID 43660251
2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570568
2,2-dicyclohexyl-2-[2-(2,3,4-trifluorophenyl)benzimidazol-1-yl]acetamide
CID 175290131
2,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-5,6-difluorobenzimidazol-1-yl]acetamide
CID 175290099
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
2,2-dicyclohexyl-2-[2-(1H-pyrrol-2-yl)benzimidazol-1-yl]acetamide
CID 175377923

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid (CID 67984401) is 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid is NC(=O)C(C1CCCCC1)(C1CCCCC1)n1c(CCC(=O)O)nc2cc(F)ccc21.
What is the InChIKey of 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid?
The InChIKey is ZMCDUJAGUDTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c25-18-11-12-20-19(15-18)27-21(13-14-22(29)30)28(20)24(23(26)31,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h11-12,15-17H,1-10,13-14H2,(H2,26,31)(H,29,30).
What are the key properties of 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid?
3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid has a molecular weight of 429.54 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-1,1-dicyclohexyl-2-oxoethyl)-5-fluorobenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 67984401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).