4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C13H9ClF3N3O3 — CID 89461119

IUPAC4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESNC(=O)Nc1cn(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H9ClF3N3O3/c14-9-3-6(1-2-8(9)13(15,16)17)20-4-7(11(21)22)10(5-20)19-12(18)23/h1-5H,(H,21,22)(H3,18,19,23)
InChIKeyCEEOYHUUHUPSAD-UHFFFAOYSA-N
MW347.68 g/mol
LogP3.34
Rot. Bonds3

About 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 89461119) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID89461119
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESNC(=O)Nc1cn(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H9ClF3N3O3/c14-9-3-6(1-2-8(9)13(15,16)17)20-4-7(11(21)22)10(5-20)19-12(18)23/h1-5H,(H,21,22)(H3,18,19,23)
InChIKeyCEEOYHUUHUPSAD-UHFFFAOYSA-N
XLogP3.34
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 89461119) is 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is NC(=O)Nc1cn(-c2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is CEEOYHUUHUPSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c14-9-3-6(1-2-8(9)13(15,16)17)20-4-7(11(21)22)10(5-20)19-12(18)23/h1-5H,(H,21,22)(H3,18,19,23).
What are the key properties of 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 347.68 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)-1-[3-chloro-4-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 89461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).