1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C23H25FN2O2 — CID 20957630

IUPAC1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)c1
InChIInChI=1S/C23H25FN2O2/c1-15-6-4-7-18(10-15)12-25-13-21-16(2)26(17(3)22(21)23(27)28)14-19-8-5-9-20(24)11-19/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyHDSGDTRIKISNDO-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.59
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957630) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20957630
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)c1
InChIInChI=1S/C23H25FN2O2/c1-15-6-4-7-18(10-15)12-25-13-21-16(2)26(17(3)22(21)23(27)28)14-19-8-5-9-20(24)11-19/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyHDSGDTRIKISNDO-UHFFFAOYSA-N
XLogP4.59
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891713
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20957628
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
CID 20957554
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
4-[[(2,5-dimethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20957551
4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891403
4-[[(3-bromophenyl)methylamino]methyl]-1-[(3-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957708
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20957630) is 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is Cc1cccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(F)c3)c2C)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is HDSGDTRIKISNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-15-6-4-7-18(10-15)12-25-13-21-16(2)26(17(3)22(21)23(27)28)14-19-8-5-9-20(24)11-19/h4-11,25H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 380.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).