1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide

C24H26F2N2O2 — CID 3466781

IUPAC1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(O)c2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N2O2/c1-3-4-5-9-21-23(17-7-6-8-18(29)13-17)22(24(27)30)15(2)28(21)14-16-10-11-19(25)20(26)12-16/h6-8,10-13,29H,3-5,9,14H2,1-2H3,(H2,27,30)
InChIKeyBKRMSDUGVBJQKF-UHFFFAOYSA-N
MW412.48 g/mol
LogP5.33
Rot. Bonds8

About 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3466781) has the molecular formula C24H26F2N2O2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
PubChem CID3466781
Molecular FormulaC24H26F2N2O2
Molecular Weight412.48 g/mol
Exact Mass412.20
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(O)c2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N2O2/c1-3-4-5-9-21-23(17-7-6-8-18(29)13-17)22(24(27)30)15(2)28(21)14-16-10-11-19(25)20(26)12-16/h6-8,10-13,29H,3-5,9,14H2,1-2H3,(H2,27,30)
InChIKeyBKRMSDUGVBJQKF-UHFFFAOYSA-N
XLogP5.33
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3466781) is 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2cccc(O)c2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The InChIKey is BKRMSDUGVBJQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O2/c1-3-4-5-9-21-23(17-7-6-8-18(29)13-17)22(24(27)30)15(2)28(21)14-16-10-11-19(25)20(26)12-16/h6-8,10-13,29H,3-5,9,14H2,1-2H3,(H2,27,30).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 412.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-(3-hydroxyphenyl)-2-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3466781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).