5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide

C27H33F2N5O4 — CID 166463718

IUPAC5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)NCCOCCN(C)C
InChIInChI=1S/C27H33F2N5O4/c1-6-17-15-18(7-8-19(17)26(35)30-11-13-38-14-12-33(2)3)32-27(36)25-31-16-21(34(25)4)20-9-10-22(37-5)24(29)23(20)28/h7-10,15-16H,6,11-14H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyQIBHEQUKYBYAAP-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.50
Rot. Bonds12

About 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide

5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166463718) has the molecular formula C27H33F2N5O4 and a molecular weight of 529.59 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
PubChem CID166463718
Molecular FormulaC27H33F2N5O4
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)NCCOCCN(C)C
InChIInChI=1S/C27H33F2N5O4/c1-6-17-15-18(7-8-19(17)26(35)30-11-13-38-14-12-33(2)3)32-27(36)25-31-16-21(34(25)4)20-9-10-22(37-5)24(29)23(20)28/h7-10,15-16H,6,11-14H2,1-5H3,(H,30,35)(H,32,36)
InChIKeyQIBHEQUKYBYAAP-UHFFFAOYSA-N
XLogP3.50
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide (CID 166463718) is 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)NCCOCCN(C)C.
What is the InChIKey of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is QIBHEQUKYBYAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O4/c1-6-17-15-18(7-8-19(17)26(35)30-11-13-38-14-12-33(2)3)32-27(36)25-31-16-21(34(25)4)20-9-10-22(37-5)24(29)23(20)28/h7-10,15-16H,6,11-14H2,1-5H3,(H,30,35)(H,32,36).
What are the key properties of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).