1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid

C50H42F8N8O8 — CID 158313306

IUPAC1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
SMILESCCn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2C1CCC(F)(F)CC1.O=C(O)c1ccc2c(c1)ncn2CCC(F)(F)F
InChIInChI=1S/C15H9F3N2O2.C14H14F2N2O2.C11H9F3N2O2.C10H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-14(16)5-3-10(4-6-14)18-8-17-11-7-9(13(19)20)1-2-12(11)18;12-11(13,14)3-4-16-6-15-8-5-7(10(17)18)1-2-9(8)16;1-2-12-6-11-8-5-7(10(13)14)3-4-9(8)12/h1-8H,(H,21,22);1-2,7-8,10H,3-6H2,(H,19,20);1-2,5-6H,3-4H2,(H,17,18);3-6H,2H2,1H3,(H,13,14)
InChIKeyGNYFVBDHWXPFPY-UHFFFAOYSA-N
MW1034.92 g/mol
LogP11.67
Rot. Bonds9

About 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid

1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid (PubChem CID 158313306) has the molecular formula C50H42F8N8O8 and a molecular weight of 1034.92 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
PubChem CID158313306
Molecular FormulaC50H42F8N8O8
Molecular Weight1034.92 g/mol
Exact Mass1034.30
IUPAC Name1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
SMILESCCn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2C1CCC(F)(F)CC1.O=C(O)c1ccc2c(c1)ncn2CCC(F)(F)F
InChIInChI=1S/C15H9F3N2O2.C14H14F2N2O2.C11H9F3N2O2.C10H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-14(16)5-3-10(4-6-14)18-8-17-11-7-9(13(19)20)1-2-12(11)18;12-11(13,14)3-4-16-6-15-8-5-7(10(17)18)1-2-9(8)16;1-2-12-6-11-8-5-7(10(13)14)3-4-9(8)12/h1-8H,(H,21,22);1-2,7-8,10H,3-6H2,(H,19,20);1-2,5-6H,3-4H2,(H,17,18);3-6H,2H2,1H3,(H,13,14)
InChIKeyGNYFVBDHWXPFPY-UHFFFAOYSA-N
XLogP11.67
TPSA220.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.92
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
1-Cyclohexyl-2-phenylbenzimidazole-5-carboxylic acid
CID 491099
2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
1-Cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 491117
Acetate 6-carboxy-3-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1-(4-methoxy-benzyl)-2-(4-methoxy-phenyl)-3H-benzoimidazol-1-ium
CID 16745857
2-(9-Ethylcarbazol-3-yl)-1-phenylbenzimidazole-5-carboxylic acid
CID 155568276
2-(2,6-Difluorophenyl)-3-[(2,6-difluorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 503728
1-(3,4-difluorophenyl)-1H-benzimidazole-5-carboxylic acid
CID 3520018
1-[[2-(Trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 71044558
2-[2,3-Bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276029

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid (CID 158313306) is 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid is CCn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1.O=C(O)c1ccc2c(c1)ncn2C1CCC(F)(F)CC1.O=C(O)c1ccc2c(c1)ncn2CCC(F)(F)F.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The InChIKey is GNYFVBDHWXPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2.C14H14F2N2O2.C11H9F3N2O2.C10H10N2O2/c16-15(17,18)10-2-4-11(5-3-10)20-8-19-12-7-9(14(21)22)1-6-13(12)20;15-14(16)5-3-10(4-6-14)18-8-17-11-7-9(13(19)20)1-2-12(11)18;12-11(13,14)3-4-16-6-15-8-5-7(10(17)18)1-2-9(8)16;1-2-12-6-11-8-5-7(10(13)14)3-4-9(8)12/h1-8H,(H,21,22);1-2,7-8,10H,3-6H2,(H,19,20);1-2,5-6H,3-4H2,(H,17,18);3-6H,2H2,1H3,(H,13,14).
What are the key properties of 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid has a molecular weight of 1034.92 g/mol, XLogP of 11.67, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-ethylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid;1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158313306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).