4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol

C26H30F2N2O — CID 142803122

IUPAC4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol
SMILESCCCc1cc(CCN(Cc2ccc(C(C)(F)F)cc2)c2ccc(C)cn2)ccc1O
InChIInChI=1S/C26H30F2N2O/c1-4-5-22-16-20(9-12-24(22)31)14-15-30(25-13-6-19(2)17-29-25)18-21-7-10-23(11-8-21)26(3,27)28/h6-13,16-17,31H,4-5,14-15,18H2,1-3H3
InChIKeyJXOWNMMPOXHHNR-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.41
Rot. Bonds9

About 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol

4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol (PubChem CID 142803122) has the molecular formula C26H30F2N2O and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol.

Molecular Properties

Compound Name4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol
PubChem CID142803122
Molecular FormulaC26H30F2N2O
Molecular Weight424.54 g/mol
Exact Mass424.23
IUPAC Name4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol
SMILESCCCc1cc(CCN(Cc2ccc(C(C)(F)F)cc2)c2ccc(C)cn2)ccc1O
InChIInChI=1S/C26H30F2N2O/c1-4-5-22-16-20(9-12-24(22)31)14-15-30(25-13-6-19(2)17-29-25)18-21-7-10-23(11-8-21)26(3,27)28/h6-13,16-17,31H,4-5,14-15,18H2,1-3H3
InChIKeyJXOWNMMPOXHHNR-UHFFFAOYSA-N
XLogP6.41
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol?
The IUPAC name of 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol (CID 142803122) is 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol.
What is the SMILES notation for 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol?
The canonical SMILES for 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol is CCCc1cc(CCN(Cc2ccc(C(C)(F)F)cc2)c2ccc(C)cn2)ccc1O.
What is the InChIKey of 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol?
The InChIKey is JXOWNMMPOXHHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O/c1-4-5-22-16-20(9-12-24(22)31)14-15-30(25-13-6-19(2)17-29-25)18-21-7-10-23(11-8-21)26(3,27)28/h6-13,16-17,31H,4-5,14-15,18H2,1-3H3.
What are the key properties of 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol?
4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol has a molecular weight of 424.54 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(1,1-difluoroethyl)phenyl]methyl-(5-methyl-2-pyridinyl)amino]ethyl]-2-propylphenol is sourced from PubChem (CID 142803122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).