4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

C23H23FN2O4 — CID 20891461

IUPAC4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccc3c(c2)OCO3)c(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c1-14-19(11-25-10-17-5-8-20-21(9-17)30-13-29-20)22(23(27)28)15(2)26(14)12-16-3-6-18(24)7-4-16/h3-9,25H,10-13H2,1-2H3,(H,27,28)
InChIKeyFLYWZUXBHRAHLA-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.01
Rot. Bonds7

About 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 20891461) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID20891461
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1c(CNCc2ccc3c(c2)OCO3)c(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c1-14-19(11-25-10-17-5-8-20-21(9-17)30-13-29-20)22(23(27)28)15(2)26(14)12-16-3-6-18(24)7-4-16/h3-9,25H,10-13H2,1-2H3,(H,27,28)
InChIKeyFLYWZUXBHRAHLA-UHFFFAOYSA-N
XLogP4.01
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid with MolForge

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Related Compounds

3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997703
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208807
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 53207321
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601445
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957883
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836377
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 20891461) is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is Cc1c(CNCc2ccc3c(c2)OCO3)c(C(=O)O)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is FLYWZUXBHRAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-14-19(11-25-10-17-5-8-20-21(9-17)30-13-29-20)22(23(27)28)15(2)26(14)12-16-3-6-18(24)7-4-16/h3-9,25H,10-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid?
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 410.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 20891461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).