1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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

C64H50F10N10O10 — CID 161046433

IUPAC1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2C1CCC(F)(F)CC1.O=C(O)c1ccc2c(c1)ncn2CCC(F)(F)F
InChIInChI=1S/C15H9F3N2O2.C14H8F2N2O2.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;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;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);1-7H,(H,19,20);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)
InChIKeyUBODNZGMRTXTHA-UHFFFAOYSA-N
MW1309.14 g/mol
LogP14.67
Rot. Bonds11

About 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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 161046433) has the molecular formula C64H50F10N10O10 and a molecular weight of 1309.14 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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 CID161046433
Molecular FormulaC64H50F10N10O10
Molecular Weight1309.14 g/mol
Exact Mass1308.36
IUPAC Name1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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)ncn2-c1ccc(F)c(F)c1.O=C(O)c1ccc2c(c1)ncn2C1CCC(F)(F)CC1.O=C(O)c1ccc2c(c1)ncn2CCC(F)(F)F
InChIInChI=1S/C15H9F3N2O2.C14H8F2N2O2.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;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;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);1-7H,(H,19,20);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)
InChIKeyUBODNZGMRTXTHA-UHFFFAOYSA-N
XLogP14.67
TPSA275.60 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.14
LogP ≤ 514.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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

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
1-(3,4-difluorophenyl)-1H-benzimidazole-5-carboxylic acid
CID 3520018
2-[2,3-Bis(4-fluorophenyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276029
1-(2,4-Difluorophenyl)benzimidazole-5-carboxylic acid
CID 23856013
2-[2,3-Bis(p-tolyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276012
2-[2,3-Bis(4-dimethylaminophenyl)quinoxalin-6-yl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276077
Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 139083809
2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 19610984
1-Ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 22380185
2-[[2-(2,5-Difluorophenyl)imidazol-1-yl]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 22380327
2-[3-[[4-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23515526

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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 161046433) is 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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)ncn2-c1ccc(F)c(F)c1.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-(3,4-difluorophenyl)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 UBODNZGMRTXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2.C14H8F2N2O2.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;15-10-3-2-9(6-11(10)16)18-7-17-12-5-8(14(19)20)1-4-13(12)18;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);1-7H,(H,19,20);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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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 1309.14 g/mol, XLogP of 14.67, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)benzimidazole-5-carboxylic acid;1-(3,4-difluorophenyl)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 161046433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).