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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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).