2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine

C18H18F3N3O2S — CID 171927400

IUPAC2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cc1cnc(N)s1
InChIInChI=1S/C14H12F3NO2.C4H6N2S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-3-2-6-4(5)7-3/h3-7H,1-2H3,(H,19,20);2H,1H3,(H2,5,6)
InChIKeyAZSGLLXHGHIFKF-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.84
Rot. Bonds2

About 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine (PubChem CID 171927400) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine
PubChem CID171927400
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine
SMILESCc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cc1cnc(N)s1
InChIInChI=1S/C14H12F3NO2.C4H6N2S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-3-2-6-4(5)7-3/h3-7H,1-2H3,(H,19,20);2H,1H3,(H2,5,6)
InChIKeyAZSGLLXHGHIFKF-UHFFFAOYSA-N
XLogP4.84
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine?
The IUPAC name of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine (CID 171927400) is 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine is Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F.Cc1cnc(N)s1.
What is the InChIKey of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine?
The InChIKey is AZSGLLXHGHIFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2.C4H6N2S/c1-8-7-10(13(19)20)9(2)18(8)12-6-4-3-5-11(12)14(15,16)17;1-3-2-6-4(5)7-3/h3-7H,1-2H3,(H,19,20);2H,1H3,(H2,5,6).
What are the key properties of 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine?
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine has a molecular weight of 397.42 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 171927400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).