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

C25H25F3N2O4 — CID 3292456

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25F3N2O4/c1-3-4-8-19-23(17-6-5-7-18(12-17)34-25(26,27)28)22(24(29)31)15(2)30(19)13-16-9-10-20-21(11-16)33-14-32-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,29,31)
InChIKeyOXGBEGSOLBKHHF-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.58
Rot. Bonds8

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

1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 3292456) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID3292456
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H25F3N2O4/c1-3-4-8-19-23(17-6-5-7-18(12-17)34-25(26,27)28)22(24(29)31)15(2)30(19)13-16-9-10-20-21(11-16)33-14-32-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,29,31)
InChIKeyOXGBEGSOLBKHHF-UHFFFAOYSA-N
XLogP5.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 3292456) is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is CCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is OXGBEGSOLBKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-3-4-8-19-23(17-6-5-7-18(12-17)34-25(26,27)28)22(24(29)31)15(2)30(19)13-16-9-10-20-21(11-16)33-14-32-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,29,31).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 474.48 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3292456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).