3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid

C22H18F4N4O4 — CID 67213704

IUPAC3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
SMILESNC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C22H18F4N4O4/c23-18-14(22(24,25)26)2-1-3-15(18)30-21(34)29-13-7-4-11(5-8-13)17-12(6-9-16(31)32)10-28-19(17)20(27)33/h1-5,7-8,10,28H,6,9H2,(H2,27,33)(H,31,32)(H2,29,30,34)
InChIKeyUZCUSOCAYJPTIG-UHFFFAOYSA-N
MW478.40 g/mol
LogP4.60
Rot. Bonds7

About 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid

3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 67213704) has the molecular formula C22H18F4N4O4 and a molecular weight of 478.40 g/mol. Its IUPAC name is 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID67213704
Molecular FormulaC22H18F4N4O4
Molecular Weight478.40 g/mol
Exact Mass478.13
IUPAC Name3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
SMILESNC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIInChI=1S/C22H18F4N4O4/c23-18-14(22(24,25)26)2-1-3-15(18)30-21(34)29-13-7-4-11(5-8-13)17-12(6-9-16(31)32)10-28-19(17)20(27)33/h1-5,7-8,10,28H,6,9H2,(H2,27,33)(H,31,32)(H2,29,30,34)
InChIKeyUZCUSOCAYJPTIG-UHFFFAOYSA-N
XLogP4.60
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-carbamoyl-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
CID 67213483
5-carbamoyl-4-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrole-3-carboxylic acid
CID 67213068
3-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445325
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24953129
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 25001134
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[[1-(hydroxymethyl)cyclobutyl]methyl]urea
CID 118761811
2-[2-[(4-fluorophenyl)carbamoylamino]phenyl]acetamide
CID 90271537
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292

Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid (CID 67213704) is 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid is NC(=O)c1[nH]cc(CCC(=O)O)c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1.
What is the InChIKey of 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is UZCUSOCAYJPTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O4/c23-18-14(22(24,25)26)2-1-3-15(18)30-21(34)29-13-7-4-11(5-8-13)17-12(6-9-16(31)32)10-28-19(17)20(27)33/h1-5,7-8,10,28H,6,9H2,(H2,27,33)(H,31,32)(H2,29,30,34).
What are the key properties of 3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid?
3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 478.40 g/mol, XLogP of 4.60, 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-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 67213704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).