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

C24H23F3N2O3 — CID 3739611

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N2O3/c1-3-4-18-22(16-6-8-17(9-7-16)24(25,26)27)21(23(28)30)14(2)29(18)12-15-5-10-19-20(11-15)32-13-31-19/h5-11H,3-4,12-13H2,1-2H3,(H2,28,30)
InChIKeySEGCKACSJYGESE-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.31
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 3739611) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID3739611
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H23F3N2O3/c1-3-4-18-22(16-6-8-17(9-7-16)24(25,26)27)21(23(28)30)14(2)29(18)12-15-5-10-19-20(11-15)32-13-31-19/h5-11H,3-4,12-13H2,1-2H3,(H2,28,30)
InChIKeySEGCKACSJYGESE-UHFFFAOYSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 3739611) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCCc1c(-c2ccc(C(F)(F)F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is SEGCKACSJYGESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-3-4-18-22(16-6-8-17(9-7-16)24(25,26)27)21(23(28)30)14(2)29(18)12-15-5-10-19-20(11-15)32-13-31-19/h5-11H,3-4,12-13H2,1-2H3,(H2,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-propyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3739611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).