1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C19H16ClFN2O4 — CID 108976462

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H16ClFN2O4/c20-13-8-12(2-3-14(13)21)23-18(25)19(5-6-19)17(24)22-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-8H,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyRLYLAUCYOLNKGF-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.24
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976462) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976462
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H16ClFN2O4/c20-13-8-12(2-3-14(13)21)23-18(25)19(5-6-19)17(24)22-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-8H,5-6,9-10H2,(H,22,24)(H,23,25)
InChIKeyRLYLAUCYOLNKGF-UHFFFAOYSA-N
XLogP3.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]acetamide
CID 42852598
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3,4-difluorophenyl)oxamide
CID 18588725
1-N'-(4-chlorophenyl)-1-N-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976103
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 108976462) is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)C1(C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is RLYLAUCYOLNKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c20-13-8-12(2-3-14(13)21)23-18(25)19(5-6-19)17(24)22-9-11-1-4-15-16(7-11)27-10-26-15/h1-4,7-8H,5-6,9-10H2,(H,22,24)(H,23,25).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 390.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).