N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

C25H26F3N3O5 — CID 162530836

IUPACN-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCC(F)(F)CC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H26F3N3O5/c1-24(11-36-12-24)31-17-9-13(23(34)29-14-5-7-25(27,28)8-6-14)3-4-16(17)30-22(31)15-10-18(35-2)20(32)21(33)19(15)26/h3-4,9-10,14,32-33H,5-8,11-12H2,1-2H3,(H,29,34)
InChIKeyDWOVQWCQBNHRDL-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.32
Rot. Bonds5

About N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide

N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530836) has the molecular formula C25H26F3N3O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162530836
Molecular FormulaC25H26F3N3O5
Molecular Weight505.49 g/mol
Exact Mass505.18
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCC(F)(F)CC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H26F3N3O5/c1-24(11-36-12-24)31-17-9-13(23(34)29-14-5-7-25(27,28)8-6-14)3-4-16(17)30-22(31)15-10-18(35-2)20(32)21(33)19(15)26/h3-4,9-10,14,32-33H,5-8,11-12H2,1-2H3,(H,29,34)
InChIKeyDWOVQWCQBNHRDL-UHFFFAOYSA-N
XLogP4.32
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
CID 162530932
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
N-(4,4-difluorocyclohexyl)-2,4-dimethoxybenzamide
CID 119104693
N-cyclopentyl-4-fluoro-3-methoxybenzamide
CID 80948074
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
CID 164875070
3-(difluoromethoxy)-6-methyl-4-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 170036420
3-bromo-N-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)benzamide
CID 176508179

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162530836) is N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CCC(F)(F)CC4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is DWOVQWCQBNHRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5/c1-24(11-36-12-24)31-17-9-13(23(34)29-14-5-7-25(27,28)8-6-14)3-4-16(17)30-22(31)15-10-18(35-2)20(32)21(33)19(15)26/h3-4,9-10,14,32-33H,5-8,11-12H2,1-2H3,(H,29,34).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 505.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).