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

C26H27F3N2O4 — CID 3765611

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27F3N2O4/c1-3-4-5-9-20-24(18-7-6-8-19(13-18)35-26(27,28)29)23(25(30)32)16(2)31(20)14-17-10-11-21-22(12-17)34-15-33-21/h6-8,10-13H,3-5,9,14-15H2,1-2H3,(H2,30,32)
InChIKeyMSVHASZATBGKON-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.97
Rot. Bonds9

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (PubChem CID 3765611) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
PubChem CID3765611
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(OC(F)(F)F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27F3N2O4/c1-3-4-5-9-20-24(18-7-6-8-19(13-18)35-26(27,28)29)23(25(30)32)16(2)31(20)14-17-10-11-21-22(12-17)34-15-33-21/h6-8,10-13H,3-5,9,14-15H2,1-2H3,(H2,30,32)
InChIKeyMSVHASZATBGKON-UHFFFAOYSA-N
XLogP5.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide (CID 3765611) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is CCCCCc1c(-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)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
The InChIKey is MSVHASZATBGKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-3-4-5-9-20-24(18-7-6-8-19(13-18)35-26(27,28)29)23(25(30)32)16(2)31(20)14-17-10-11-21-22(12-17)34-15-33-21/h6-8,10-13H,3-5,9,14-15H2,1-2H3,(H2,30,32).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide has a molecular weight of 488.51 g/mol, XLogP of 5.97, 9 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)-2-methyl-5-pentyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 3765611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).