1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

C22H26F2N4O2 — CID 18994913

IUPAC1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C22H26F2N4O2/c1-3-5-8-19-25-21(22(23,24)13-4-2)26-28(19)15-16-9-11-17(12-10-16)27-14-6-7-18(27)20(29)30/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,29,30)
InChIKeyXKODMEICKBANAA-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.05
Rot. Bonds10

About 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid

1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (PubChem CID 18994913) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
PubChem CID18994913
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
SMILESCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIInChI=1S/C22H26F2N4O2/c1-3-5-8-19-25-21(22(23,24)13-4-2)26-28(19)15-16-9-11-17(12-10-16)27-14-6-7-18(27)20(29)30/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,29,30)
InChIKeyXKODMEICKBANAA-UHFFFAOYSA-N
XLogP5.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid (CID 18994913) is 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is CCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(-n2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is XKODMEICKBANAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-3-5-8-19-25-21(22(23,24)13-4-2)26-28(19)15-16-9-11-17(12-10-16)27-14-6-7-18(27)20(29)30/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid?
1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 18994913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).