4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

C24H34F3N3O — CID 90122933

IUPAC4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCCCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C24H34F3N3O/c1-22(2,3)18-12-17(14-28-10-7-11-30-23(4,5)6)21(31)19(13-18)16-8-9-20(29-15-16)24(25,26)27/h8-9,12-13,15,28,30-31H,7,10-11,14H2,1-6H3
InChIKeyVCBNAGAHUBDLJA-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.64
Rot. Bonds7

About 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol

4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122933) has the molecular formula C24H34F3N3O and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122933
Molecular FormulaC24H34F3N3O
Molecular Weight437.55 g/mol
Exact Mass437.27
IUPAC Name4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCCCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C24H34F3N3O/c1-22(2,3)18-12-17(14-28-10-7-11-30-23(4,5)6)21(31)19(13-18)16-8-9-20(29-15-16)24(25,26)27/h8-9,12-13,15,28,30-31H,7,10-11,14H2,1-6H3
InChIKeyVCBNAGAHUBDLJA-UHFFFAOYSA-N
XLogP5.64
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122933) is 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCCCNCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is VCBNAGAHUBDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N3O/c1-22(2,3)18-12-17(14-28-10-7-11-30-23(4,5)6)21(31)19(13-18)16-8-9-20(29-15-16)24(25,26)27/h8-9,12-13,15,28,30-31H,7,10-11,14H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 437.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[3-(tert-butylamino)propylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).