4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol

C25H25F3N2O — CID 69099574

IUPAC4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol
SMILESC=CCc1cc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(C)cn2)ccc1O
InChIInChI=1S/C25H25F3N2O/c1-3-4-21-15-19(8-11-23(21)31)13-14-30(24-12-5-18(2)16-29-24)17-20-6-9-22(10-7-20)25(26,27)28/h3,5-12,15-16,31H,1,4,13-14,17H2,2H3
InChIKeyNGYCKHMIVHLGJF-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.09
Rot. Bonds8

About 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol

4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol (PubChem CID 69099574) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol.

Molecular Properties

Compound Name4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol
PubChem CID69099574
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol
SMILESC=CCc1cc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(C)cn2)ccc1O
InChIInChI=1S/C25H25F3N2O/c1-3-4-21-15-19(8-11-23(21)31)13-14-30(24-12-5-18(2)16-29-24)17-20-6-9-22(10-7-20)25(26,27)28/h3,5-12,15-16,31H,1,4,13-14,17H2,2H3
InChIKeyNGYCKHMIVHLGJF-UHFFFAOYSA-N
XLogP6.09
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol?
The IUPAC name of 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol (CID 69099574) is 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol.
What is the SMILES notation for 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol?
The canonical SMILES for 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol is C=CCc1cc(CCN(Cc2ccc(C(F)(F)F)cc2)c2ccc(C)cn2)ccc1O.
What is the InChIKey of 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol?
The InChIKey is NGYCKHMIVHLGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-3-4-21-15-19(8-11-23(21)31)13-14-30(24-12-5-18(2)16-29-24)17-20-6-9-22(10-7-20)25(26,27)28/h3,5-12,15-16,31H,1,4,13-14,17H2,2H3.
What are the key properties of 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol?
4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol has a molecular weight of 426.48 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methyl-2-pyridinyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-2-prop-2-enylphenol is sourced from PubChem (CID 69099574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).