tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate

C18H18F4N2O3 — CID 141457669

IUPACtert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate
SMILESCN(C(=O)c1ccc(F)cc1C(F)(F)F)c1ccn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18F4N2O3/c1-17(2,3)27-16(26)24-8-7-12(10-24)23(4)15(25)13-6-5-11(19)9-14(13)18(20,21)22/h5-10H,1-4H3
InChIKeyWPFGNWVVSPXSOA-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate (PubChem CID 141457669) has the molecular formula C18H18F4N2O3 and a molecular weight of 386.35 g/mol. Its IUPAC name is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate
PubChem CID141457669
Molecular FormulaC18H18F4N2O3
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate
SMILESCN(C(=O)c1ccc(F)cc1C(F)(F)F)c1ccn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H18F4N2O3/c1-17(2,3)27-16(26)24-8-7-12(10-24)23(4)15(25)13-6-5-11(19)9-14(13)18(20,21)22/h5-10H,1-4H3
InChIKeyWPFGNWVVSPXSOA-UHFFFAOYSA-N
XLogP4.71
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate
CID 141457644
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 141457664
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734
tert-butyl 4-fluoro-2-(trifluoromethyl)benzenecarboperoxoate
CID 174629693
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-fluoro-N-methyl-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 67772416
tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-2-phosphonatopropan-1-one
CID 151049471
tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate (CID 141457669) is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate is CN(C(=O)c1ccc(F)cc1C(F)(F)F)c1ccn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate?
The InChIKey is WPFGNWVVSPXSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O3/c1-17(2,3)27-16(26)24-8-7-12(10-24)23(4)15(25)13-6-5-11(19)9-14(13)18(20,21)22/h5-10H,1-4H3.
What are the key properties of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate?
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate has a molecular weight of 386.35 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate is sourced from PubChem (CID 141457669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).