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

C19H18F3N3OS — CID 175249283

IUPACN-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C19H18F3N3OS/c1-4-13-10-27-18(23-13)24-17(26)14-9-11(2)25(12(14)3)16-8-6-5-7-15(16)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,26)
InChIKeyIMZRSLWIKFCFEC-UHFFFAOYSA-N
MW393.43 g/mol
LogP5.38
Rot. Bonds4

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

N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 175249283) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID175249283
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC NameN-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1
InChIInChI=1S/C19H18F3N3OS/c1-4-13-10-27-18(23-13)24-17(26)14-9-11(2)25(12(14)3)16-8-6-5-7-15(16)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,26)
InChIKeyIMZRSLWIKFCFEC-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 175249283) is N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCc1csc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)n1.
What is the InChIKey of N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is IMZRSLWIKFCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c1-4-13-10-27-18(23-13)24-17(26)14-9-11(2)25(12(14)3)16-8-6-5-7-15(16)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,26).
What are the key properties of N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1,3-thiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 175249283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).