1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H27F3N2O — CID 3748147

IUPAC1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCCC
InChIInChI=1S/C21H27F3N2O/c1-4-6-8-17-19(15-9-11-16(12-10-15)21(22,23)24)18(20(25)27)14(3)26(17)13-7-5-2/h9-12H,4-8,13H2,1-3H3,(H2,25,27)
InChIKeyGQUZVJVRHXSIGE-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.72
Rot. Bonds8

About 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3748147) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3748147
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCCC
InChIInChI=1S/C21H27F3N2O/c1-4-6-8-17-19(15-9-11-16(12-10-15)21(22,23)24)18(20(25)27)14(3)26(17)13-7-5-2/h9-12H,4-8,13H2,1-3H3,(H2,25,27)
InChIKeyGQUZVJVRHXSIGE-UHFFFAOYSA-N
XLogP5.72
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3748147) is 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1CCCC.
What is the InChIKey of 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is GQUZVJVRHXSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O/c1-4-6-8-17-19(15-9-11-16(12-10-15)21(22,23)24)18(20(25)27)14(3)26(17)13-7-5-2/h9-12H,4-8,13H2,1-3H3,(H2,25,27).
What are the key properties of 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibutyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3748147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).