3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid

C22H19F3N4O4 — CID 67213483

IUPAC3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
SMILESNC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)14-4-8-16(9-5-14)29-21(33)28-15-6-1-12(2-7-15)18-13(3-10-17(30)31)11-27-19(18)20(26)32/h1-2,4-9,11,27H,3,10H2,(H2,26,32)(H,30,31)(H2,28,29,33)
InChIKeyHRYZNHIMFKVJJH-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.46
Rot. Bonds7

About 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid

3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 67213483) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID67213483
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
SMILESNC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)14-4-8-16(9-5-14)29-21(33)28-15-6-1-12(2-7-15)18-13(3-10-17(30)31)11-27-19(18)20(26)32/h1-2,4-9,11,27H,3,10H2,(H2,26,32)(H,30,31)(H2,28,29,33)
InChIKeyHRYZNHIMFKVJJH-UHFFFAOYSA-N
XLogP4.46
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
CID 67213704
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11623295
1-[4-(2-aminoethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154675698
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
5-carbamoyl-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213224
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 107847635
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445340

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid (CID 67213483) is 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid is NC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is HRYZNHIMFKVJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)14-4-8-16(9-5-14)29-21(33)28-15-6-1-12(2-7-15)18-13(3-10-17(30)31)11-27-19(18)20(26)32/h1-2,4-9,11,27H,3,10H2,(H2,26,32)(H,30,31)(H2,28,29,33).
What are the key properties of 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 460.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 67213483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).