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

C33H34FN3O5 — CID 59016325

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H34FN3O5/c34-28-19-26(42-20-21-5-4-6-22(17-21)32(39)36-15-13-25(38)14-16-36)10-11-27(28)31-35-29-18-23(33(40)41)9-12-30(29)37(31)24-7-2-1-3-8-24/h4-6,9-12,17-19,24-25,38H,1-3,7-8,13-16,20H2,(H,40,41)
InChIKeyJJOMBVJQZYKHQF-UHFFFAOYSA-N
MW571.65 g/mol
LogP6.22
Rot. Bonds7

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

1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 59016325) has the molecular formula C33H34FN3O5 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID59016325
Molecular FormulaC33H34FN3O5
Molecular Weight571.65 g/mol
Exact Mass571.25
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1
InChIInChI=1S/C33H34FN3O5/c34-28-19-26(42-20-21-5-4-6-22(17-21)32(39)36-15-13-25(38)14-16-36)10-11-27(28)31-35-29-18-23(33(40)41)9-12-30(29)37(31)24-7-2-1-3-8-24/h4-6,9-12,17-19,24-25,38H,1-3,7-8,13-16,20H2,(H,40,41)
InChIKeyJJOMBVJQZYKHQF-UHFFFAOYSA-N
XLogP6.22
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 59016325) is 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccc(C(=O)N4CCC(O)CC4)c3)cc1F)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is JJOMBVJQZYKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5/c34-28-19-26(42-20-21-5-4-6-22(17-21)32(39)36-15-13-25(38)14-16-36)10-11-27(28)31-35-29-18-23(33(40)41)9-12-30(29)37(31)24-7-2-1-3-8-24/h4-6,9-12,17-19,24-25,38H,1-3,7-8,13-16,20H2,(H,40,41).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 571.65 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 59016325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).