5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid

C21H17F3N4O4 — CID 67213068

IUPAC5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-10-2-5-13(8-15(10)21(22,23)24)28-20(32)27-12-6-3-11(4-7-12)16-14(19(30)31)9-26-17(16)18(25)29/h2-9,26H,1H3,(H2,25,29)(H,30,31)(H2,27,28,32)
InChIKeyBVDFFKRUFYHFDK-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.45
Rot. Bonds5

About 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid

5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 67213068) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
PubChem CID67213068
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-10-2-5-13(8-15(10)21(22,23)24)28-20(32)27-12-6-3-11(4-7-12)16-14(19(30)31)9-26-17(16)18(25)29/h2-9,26H,1H3,(H2,25,29)(H,30,31)(H2,27,28,32)
InChIKeyBVDFFKRUFYHFDK-UHFFFAOYSA-N
XLogP4.45
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid (CID 67213068) is 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(NC(=O)Nc2ccc(-c3c(C(=O)O)c[nH]c3C(N)=O)cc2)cc1C(F)(F)F.
What is the InChIKey of 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is BVDFFKRUFYHFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-10-2-5-13(8-15(10)21(22,23)24)28-20(32)27-12-6-3-11(4-7-12)16-14(19(30)31)9-26-17(16)18(25)29/h2-9,26H,1H3,(H2,25,29)(H,30,31)(H2,27,28,32).
What are the key properties of 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid?
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 446.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 67213068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).