1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

C22H20F2N2O3 — CID 3804741

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc3c(c2)OCCO3)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O3/c1-12-20(15-4-6-18-19(10-15)29-8-7-28-18)21(22(25)27)13(2)26(12)11-14-3-5-16(23)17(24)9-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,27)
InChIKeyVJUDBUBRZDLZFA-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.97
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 3804741) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID3804741
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1c(C(N)=O)c(-c2ccc3c(c2)OCCO3)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O3/c1-12-20(15-4-6-18-19(10-15)29-8-7-28-18)21(22(25)27)13(2)26(12)11-14-3-5-16(23)17(24)9-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,27)
InChIKeyVJUDBUBRZDLZFA-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3466773
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
CID 3790271
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3729915
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 4597085
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxy-3-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 3328859
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732538
1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-methyl-4-phenylpyrrole-3-carboxamide
CID 3773581
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide
CID 3466776
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908
1-[2-(4-chlorophenyl)ethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpyrrole-3-carboxamide
CID 3853408
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-2,6-difluorobenzamide
CID 134137552
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571557

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (CID 3804741) is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is Cc1c(C(N)=O)c(-c2ccc3c(c2)OCCO3)c(C)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is VJUDBUBRZDLZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-12-20(15-4-6-18-19(10-15)29-8-7-28-18)21(22(25)27)13(2)26(12)11-14-3-5-16(23)17(24)9-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,25,27).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 3804741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).