1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C26H20F3NO4 — CID 121301441

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2ccc(F)cc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H20F3NO4/c27-17-8-5-15(6-9-17)22-14-19(18-3-1-2-4-20(18)32-22)30-24(31)25(11-12-25)16-7-10-21-23(13-16)34-26(28,29)33-21/h1-10,13,19,22H,11-12,14H2,(H,30,31)
InChIKeyMMWQJOSBRVMGOI-UHFFFAOYSA-N
MW467.44 g/mol
LogP5.56
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 121301441) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
PubChem CID121301441
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2ccc(F)cc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H20F3NO4/c27-17-8-5-15(6-9-17)22-14-19(18-3-1-2-4-20(18)32-22)30-24(31)25(11-12-25)16-7-10-21-23(13-16)34-26(28,29)33-21/h1-10,13,19,22H,11-12,14H2,(H,30,31)
InChIKeyMMWQJOSBRVMGOI-UHFFFAOYSA-N
XLogP5.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 121301441) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is O=C(NC1CC(c2ccc(F)cc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is MMWQJOSBRVMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-17-8-5-15(6-9-17)22-14-19(18-3-1-2-4-20(18)32-22)30-24(31)25(11-12-25)16-7-10-21-23(13-16)34-26(28,29)33-21/h1-10,13,19,22H,11-12,14H2,(H,30,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 121301441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).