N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide

C19H12ClFN4O3 — CID 127026469

IUPACN-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O3/c1-24-8-7-22-16(24)17(26)23-10-5-6-14(12(20)9-10)25-18(27)11-3-2-4-13(21)15(11)19(25)28/h2-9H,1H3,(H,23,26)
InChIKeyGOBVHVAFADWXHN-UHFFFAOYSA-N
MW398.78 g/mol
LogP3.27
Rot. Bonds3

About N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 127026469) has the molecular formula C19H12ClFN4O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID127026469
Molecular FormulaC19H12ClFN4O3
Molecular Weight398.78 g/mol
Exact Mass398.06
IUPAC NameN-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O3/c1-24-8-7-22-16(24)17(26)23-10-5-6-14(12(20)9-10)25-18(27)11-3-2-4-13(21)15(11)19(25)28/h2-9H,1H3,(H,23,26)
InChIKeyGOBVHVAFADWXHN-UHFFFAOYSA-N
XLogP3.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide (CID 127026469) is N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is GOBVHVAFADWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O3/c1-24-8-7-22-16(24)17(26)23-10-5-6-14(12(20)9-10)25-18(27)11-3-2-4-13(21)15(11)19(25)28/h2-9H,1H3,(H,23,26).
What are the key properties of N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 398.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 127026469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).