1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide

C25H27FN2O3 — CID 3402631

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H27FN2O3/c1-3-4-5-6-20-24(18-8-10-19(26)11-9-18)23(25(27)29)16(2)28(20)14-17-7-12-21-22(13-17)31-15-30-21/h7-13H,3-6,14-15H2,1-2H3,(H2,27,29)
InChIKeyIAWPZNYEFPGUIQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.21
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3402631) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
PubChem CID3402631
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2ccc(F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H27FN2O3/c1-3-4-5-6-20-24(18-8-10-19(26)11-9-18)23(25(27)29)16(2)28(20)14-17-7-12-21-22(13-17)31-15-30-21/h7-13H,3-6,14-15H2,1-2H3,(H2,27,29)
InChIKeyIAWPZNYEFPGUIQ-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3402631) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2ccc(F)cc2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The InChIKey is IAWPZNYEFPGUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-3-4-5-6-20-24(18-8-10-19(26)11-9-18)23(25(27)29)16(2)28(20)14-17-7-12-21-22(13-17)31-15-30-21/h7-13H,3-6,14-15H2,1-2H3,(H2,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 5.21, 8 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)-4-(4-fluorophenyl)-2-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).