N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

C20H17ClFN3O3 — CID 42780919

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClFN3O3/c1-24-7-6-23-19(24)11-25(10-14-2-4-15(22)9-16(14)21)20(26)13-3-5-17-18(8-13)28-12-27-17/h2-9H,10-12H2,1H3
InChIKeyQVIWLTQDNSUMCM-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.78
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42780919) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42780919
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17ClFN3O3/c1-24-7-6-23-19(24)11-25(10-14-2-4-15(22)9-16(14)21)20(26)13-3-5-17-18(8-13)28-12-27-17/h2-9H,10-12H2,1H3
InChIKeyQVIWLTQDNSUMCM-UHFFFAOYSA-N
XLogP3.78
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 42780919) is N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1ccnc1CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QVIWLTQDNSUMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-24-7-6-23-19(24)11-25(10-14-2-4-15(22)9-16(14)21)20(26)13-3-5-17-18(8-13)28-12-27-17/h2-9H,10-12H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 401.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42780919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).