3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid

C22H20F2N2O4 — CID 46179472

IUPAC3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
SMILESCOc1ccc(-c2ccn(CC(F)(F)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H20F2N2O4/c1-13-11-15(20(25)27)5-8-17(13)19-18(14-3-6-16(30-2)7-4-14)9-10-26(19)12-22(23,24)21(28)29/h3-11H,12H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyUFGGLRGUKYVXOC-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.96
Rot. Bonds7

About 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid

3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid (PubChem CID 46179472) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
PubChem CID46179472
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid
SMILESCOc1ccc(-c2ccn(CC(F)(F)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H20F2N2O4/c1-13-11-15(20(25)27)5-8-17(13)19-18(14-3-6-16(30-2)7-4-14)9-10-26(19)12-22(23,24)21(28)29/h3-11H,12H2,1-2H3,(H2,25,27)(H,28,29)
InChIKeyUFGGLRGUKYVXOC-UHFFFAOYSA-N
XLogP3.96
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid (CID 46179472) is 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid is COc1ccc(-c2ccn(CC(F)(F)C(=O)O)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid?
The InChIKey is UFGGLRGUKYVXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-13-11-15(20(25)27)5-8-17(13)19-18(14-3-6-16(30-2)7-4-14)9-10-26(19)12-22(23,24)21(28)29/h3-11H,12H2,1-2H3,(H2,25,27)(H,28,29).
What are the key properties of 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid?
3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid has a molecular weight of 414.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 46179472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).