1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide

C24H25FN2O3 — CID 3487374

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25FN2O3/c1-3-4-8-19-23(17-6-5-7-18(25)12-17)22(24(26)28)15(2)27(19)13-16-9-10-20-21(11-16)30-14-29-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,26,28)
InChIKeyMQUAWPSWFGWFHT-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.82
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3487374) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
PubChem CID3487374
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H25FN2O3/c1-3-4-8-19-23(17-6-5-7-18(25)12-17)22(24(26)28)15(2)27(19)13-16-9-10-20-21(11-16)30-14-29-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,26,28)
InChIKeyMQUAWPSWFGWFHT-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.82
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)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide (CID 3487374) is 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide is CCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is MQUAWPSWFGWFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-3-4-8-19-23(17-6-5-7-18(25)12-17)22(24(26)28)15(2)27(19)13-16-9-10-20-21(11-16)30-14-29-20/h5-7,9-12H,3-4,8,13-14H2,1-2H3,(H2,26,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 4.82, 7 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)-5-butyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3487374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).