5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H26F5N3O — CID 71466193

IUPAC5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCNCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H26F5N3O/c1-13-16(18(30)28-15-8-6-7-14(9-15)21(24,25)26)10-17(19(2,3)4)29(13)12-20(22,23)11-27-5/h6-10,27H,11-12H2,1-5H3,(H,28,30)
InChIKeyQWPHUECWUVRTMZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.22
Rot. Bonds6

About 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 71466193) has the molecular formula C21H26F5N3O and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID71466193
Molecular FormulaC21H26F5N3O
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCNCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H26F5N3O/c1-13-16(18(30)28-15-8-6-7-14(9-15)21(24,25)26)10-17(19(2,3)4)29(13)12-20(22,23)11-27-5/h6-10,27H,11-12H2,1-5H3,(H,28,30)
InChIKeyQWPHUECWUVRTMZ-UHFFFAOYSA-N
XLogP5.22
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

HC067047
CID 2742550
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
3-(2,5-dimethylpyrrol-1-yl)-N-phenylbenzamide
CID 947451
2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11710766
1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 24856467
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278721
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-1-ethyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278723
N-(3-(4-(2,3-dimethylphenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45278802
N-(4-(4-(2,3-dimethylphenyl)piperazin-1-yl)butyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45279134
N-(4-(4-(2,3-dimethylphenyl)piperazin-1-yl)butyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279212
N-(3-(4-(4-Fluorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 49863694
2-methyl-5-phenyl-1-propyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide;hydrochloride
CID 49863777

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 71466193) is 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CNCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is QWPHUECWUVRTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F5N3O/c1-13-16(18(30)28-15-8-6-7-14(9-15)21(24,25)26)10-17(19(2,3)4)29(13)12-20(22,23)11-27-5/h6-10,27H,11-12H2,1-5H3,(H,28,30).
What are the key properties of 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 71466193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).