5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide

C30H38F2N6O3 — CID 166463762

IUPAC5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C30H38F2N6O3/c1-6-20-18-21(8-9-22(20)30(40)38-16-14-37(15-17-38)13-7-12-35(2)3)34-29(39)28-33-19-24(36(28)4)23-10-11-25(41-5)27(32)26(23)31/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,34,39)
InChIKeyZOGGKYXDRWUZSU-UHFFFAOYSA-N
MW568.67 g/mol
LogP3.90
Rot. Bonds10

About 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide

5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166463762) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
PubChem CID166463762
Molecular FormulaC30H38F2N6O3
Molecular Weight568.67 g/mol
Exact Mass568.30
IUPAC Name5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)N1CCN(CCCN(C)C)CC1
InChIInChI=1S/C30H38F2N6O3/c1-6-20-18-21(8-9-22(20)30(40)38-16-14-37(15-17-38)13-7-12-35(2)3)34-29(39)28-33-19-24(36(28)4)23-10-11-25(41-5)27(32)26(23)31/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,34,39)
InChIKeyZOGGKYXDRWUZSU-UHFFFAOYSA-N
XLogP3.90
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide (CID 166463762) is 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)N1CCN(CCCN(C)C)CC1.
What is the InChIKey of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZOGGKYXDRWUZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O3/c1-6-20-18-21(8-9-22(20)30(40)38-16-14-37(15-17-38)13-7-12-35(2)3)34-29(39)28-33-19-24(36(28)4)23-10-11-25(41-5)27(32)26(23)31/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,34,39).
What are the key properties of 5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide?
5-(2,3-difluoro-4-methoxyphenyl)-N-[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 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-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-3-ethylphenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166463762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).