4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

C26H40Cl2F3N3O — CID 90122652

IUPAC4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCCN(CC)CCCC(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl
InChIInChI=1S/C26H38F3N3O.2ClH/c1-7-32(8-2)13-9-10-18(3)30-17-20-14-21(25(4,5)6)15-22(24(20)33)19-11-12-23(31-16-19)26(27,28)29;;/h11-12,14-16,18,30,33H,7-10,13,17H2,1-6H3;2*1H
InChIKeyGRBZFTQHPKVIMB-UHFFFAOYSA-N
MW538.53 g/mol
LogP7.21
Rot. Bonds10

About 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride

4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (PubChem CID 90122652) has the molecular formula C26H40Cl2F3N3O and a molecular weight of 538.53 g/mol. Its IUPAC name is 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
PubChem CID90122652
Molecular FormulaC26H40Cl2F3N3O
Molecular Weight538.53 g/mol
Exact Mass537.25
IUPAC Name4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride
SMILESCCN(CC)CCCC(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl
InChIInChI=1S/C26H38F3N3O.2ClH/c1-7-32(8-2)13-9-10-18(3)30-17-20-14-21(25(4,5)6)15-22(24(20)33)19-11-12-23(31-16-19)26(27,28)29;;/h11-12,14-16,18,30,33H,7-10,13,17H2,1-6H3;2*1H
InChIKeyGRBZFTQHPKVIMB-UHFFFAOYSA-N
XLogP7.21
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The IUPAC name of 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride (CID 90122652) is 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The canonical SMILES for 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is CCN(CC)CCCC(C)NCc1cc(C(C)(C)C)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.Cl.
What is the InChIKey of 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
The InChIKey is GRBZFTQHPKVIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N3O.2ClH/c1-7-32(8-2)13-9-10-18(3)30-17-20-14-21(25(4,5)6)15-22(24(20)33)19-11-12-23(31-16-19)26(27,28)29;;/h11-12,14-16,18,30,33H,7-10,13,17H2,1-6H3;2*1H.
What are the key properties of 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride?
4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride has a molecular weight of 538.53 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[5-(diethylamino)pentan-2-ylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;dihydrochloride is sourced from PubChem (CID 90122652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).