2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide

C19H17F3N4O2S — CID 112841068

IUPAC2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17F3N4O2S/c1-11-9-15(12(2)26(11)18-23-7-8-29-18)17(28)25-14-5-3-13(4-6-14)16(27)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZTULNHFUKVVFLG-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.10
Rot. Bonds5

About 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide (PubChem CID 112841068) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide
PubChem CID112841068
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1-c1nccs1
InChIInChI=1S/C19H17F3N4O2S/c1-11-9-15(12(2)26(11)18-23-7-8-29-18)17(28)25-14-5-3-13(4-6-14)16(27)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZTULNHFUKVVFLG-UHFFFAOYSA-N
XLogP4.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide (CID 112841068) is 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)c(C)n1-c1nccs1.
What is the InChIKey of 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is ZTULNHFUKVVFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-11-9-15(12(2)26(11)18-23-7-8-29-18)17(28)25-14-5-3-13(4-6-14)16(27)24-10-19(20,21)22/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1,3-thiazol-2-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 112841068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).