4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

C24H25FN2 — CID 23030354

IUPAC4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C24H25FN2/c1-16-22(20-10-6-18(14-26)7-11-20)17(2)27(23(16)24(3,4)5)15-19-8-12-21(25)13-9-19/h6-13H,15H2,1-5H3
InChIKeyHPMINGZUXCZMAT-UHFFFAOYSA-N
MW360.48 g/mol
LogP6.13
Rot. Bonds3

About 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile

4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (PubChem CID 23030354) has the molecular formula C24H25FN2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
PubChem CID23030354
Molecular FormulaC24H25FN2
Molecular Weight360.48 g/mol
Exact Mass360.20
IUPAC Name4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C(C)(C)C
InChIInChI=1S/C24H25FN2/c1-16-22(20-10-6-18(14-26)7-11-20)17(2)27(23(16)24(3,4)5)15-19-8-12-21(25)13-9-19/h6-13H,15H2,1-5H3
InChIKeyHPMINGZUXCZMAT-UHFFFAOYSA-N
XLogP6.13
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile (CID 23030354) is 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccc(F)cc2)c1C(C)(C)C.
What is the InChIKey of 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
The InChIKey is HPMINGZUXCZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2/c1-16-22(20-10-6-18(14-26)7-11-20)17(2)27(23(16)24(3,4)5)15-19-8-12-21(25)13-9-19/h6-13H,15H2,1-5H3.
What are the key properties of 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile?
4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile has a molecular weight of 360.48 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile is sourced from PubChem (CID 23030354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).