1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

C37H36ClF2N3O5S — CID 69470432

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)sc3-c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H35F2N3O5S.ClH/c38-25-9-6-22(7-10-25)34-24(19-33(48-34)36(44)41-16-14-27(43)15-17-41)21-47-28-11-12-29(30(39)20-28)35-40-31-18-23(37(45)46)8-13-32(31)42(35)26-4-2-1-3-5-26;/h6-13,18-20,26-27,43H,1-5,14-17,21H2,(H,45,46);1H
InChIKeyHMGADHPKKMJGGE-UHFFFAOYSA-N
MW708.23 g/mol
LogP8.51
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69470432) has the molecular formula C37H36ClF2N3O5S and a molecular weight of 708.23 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID69470432
Molecular FormulaC37H36ClF2N3O5S
Molecular Weight708.23 g/mol
Exact Mass707.20
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)sc3-c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H35F2N3O5S.ClH/c38-25-9-6-22(7-10-25)34-24(19-33(48-34)36(44)41-16-14-27(43)15-17-41)21-47-28-11-12-29(30(39)20-28)35-40-31-18-23(37(45)46)8-13-32(31)42(35)26-4-2-1-3-5-26;/h6-13,18-20,26-27,43H,1-5,14-17,21H2,(H,45,46);1H
InChIKeyHMGADHPKKMJGGE-UHFFFAOYSA-N
XLogP8.51
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.23
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 69469931
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-iodophenyl)-5-(2-oxoimidazolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 70876730
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361
2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69472538
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CID 142999825
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CID 16729588
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CID 163640152
1-cyclohexyl-2-(2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 153153541
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
4-(4-chlorophenyl)-3-[[4-(1-cyclohexylbenzimidazol-2-yl)-3-fluorophenoxy]methyl]benzamide
CID 141060824
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CID 11845101
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CID 15956785

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (CID 69470432) is 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCC(O)CC4)sc3-c3ccc(F)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is HMGADHPKKMJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N3O5S.ClH/c38-25-9-6-22(7-10-25)34-24(19-33(48-34)36(44)41-16-14-27(43)15-17-41)21-47-28-11-12-29(30(39)20-28)35-40-31-18-23(37(45)46)8-13-32(31)42(35)26-4-2-1-3-5-26;/h6-13,18-20,26-27,43H,1-5,14-17,21H2,(H,45,46);1H.
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?
1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 708.23 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[2-(4-fluorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)thiophen-3-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69470432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).