4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid

C22H19F3N2O2 — CID 70950224

IUPAC4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccccc3C(F)(F)F)cc2)C(C(=O)O)N1C
InChIInChI=1S/C22H19F3N2O2/c1-3-18-16(12-26)19(20(21(28)29)27(18)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)22(23,24)25/h4-11,19-20H,3H2,1-2H3,(H,28,29)
InChIKeyAECYUWHLGHXKSF-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.04
Rot. Bonds4

About 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid

4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 70950224) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID70950224
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccccc3C(F)(F)F)cc2)C(C(=O)O)N1C
InChIInChI=1S/C22H19F3N2O2/c1-3-18-16(12-26)19(20(21(28)29)27(18)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)22(23,24)25/h4-11,19-20H,3H2,1-2H3,(H,28,29)
InChIKeyAECYUWHLGHXKSF-UHFFFAOYSA-N
XLogP5.04
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid (CID 70950224) is 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid is CCC1=C(C#N)C(c2ccc(-c3ccccc3C(F)(F)F)cc2)C(C(=O)O)N1C.
What is the InChIKey of 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is AECYUWHLGHXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-3-18-16(12-26)19(20(21(28)29)27(18)2)14-10-8-13(9-11-14)15-6-4-5-7-17(15)22(23,24)25/h4-11,19-20H,3H2,1-2H3,(H,28,29).
What are the key properties of 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid?
4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 400.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-1-methyl-3-[4-[2-(trifluoromethyl)phenyl]phenyl]-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 70950224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).