1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid

C32H28FN3O3 — CID 15949381

IUPAC1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C32H28FN3O3/c33-27-19-25(39-30(21-8-3-1-4-9-21)23-10-7-17-34-20-23)14-15-26(27)31-35-28-18-22(32(37)38)13-16-29(28)36(31)24-11-5-2-6-12-24/h1,3-4,7-10,13-20,24,30H,2,5-6,11-12H2,(H,37,38)
InChIKeyUVAXHKJNONGESN-UHFFFAOYSA-N
MW521.59 g/mol
LogP7.61
Rot. Bonds7

About 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 15949381) has the molecular formula C32H28FN3O3 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID15949381
Molecular FormulaC32H28FN3O3
Molecular Weight521.59 g/mol
Exact Mass521.21
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C32H28FN3O3/c33-27-19-25(39-30(21-8-3-1-4-9-21)23-10-7-17-34-20-23)14-15-26(27)31-35-28-18-22(32(37)38)13-16-29(28)36(31)24-11-5-2-6-12-24/h1,3-4,7-10,13-20,24,30H,2,5-6,11-12H2,(H,37,38)
InChIKeyUVAXHKJNONGESN-UHFFFAOYSA-N
XLogP7.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Jtk-109
CID 11686018
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845
Naperiglipron
CID 155433819
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10051178
1-[(2E)-2-(2-carboxy-6H-benzo[c][1]benzoxepin-11-ylidene)ethyl]benzimidazole-5-carboxylic acid
CID 10071103
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 15949381) is 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is UVAXHKJNONGESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O3/c33-27-19-25(39-30(21-8-3-1-4-9-21)23-10-7-17-34-20-23)14-15-26(27)31-35-28-18-22(32(37)38)13-16-29(28)36(31)24-11-5-2-6-12-24/h1,3-4,7-10,13-20,24,30H,2,5-6,11-12H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 521.59 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[phenyl(pyridin-3-yl)methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).