3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol

C17H20F3N3O2 — CID 168596058

IUPAC3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C17H20F3N3O2/c1-23(2)16-15(7-12(8-22-16)17(18,19)20)11-3-5-13(6-4-11)21-9-14(25)10-24/h3-8,14,21,24-25H,9-10H2,1-2H3
InChIKeyMGQAKRDNGBWJEN-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.60
Rot. Bonds6

About 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol

3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol (PubChem CID 168596058) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol
PubChem CID168596058
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NCC(O)CO)cc1
InChIInChI=1S/C17H20F3N3O2/c1-23(2)16-15(7-12(8-22-16)17(18,19)20)11-3-5-13(6-4-11)21-9-14(25)10-24/h3-8,14,21,24-25H,9-10H2,1-2H3
InChIKeyMGQAKRDNGBWJEN-UHFFFAOYSA-N
XLogP2.60
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol (CID 168596058) is 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol is CN(C)c1ncc(C(F)(F)F)cc1-c1ccc(NCC(O)CO)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol?
The InChIKey is MGQAKRDNGBWJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-23(2)16-15(7-12(8-22-16)17(18,19)20)11-3-5-13(6-4-11)21-9-14(25)10-24/h3-8,14,21,24-25H,9-10H2,1-2H3.
What are the key properties of 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol?
3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol has a molecular weight of 355.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol is sourced from PubChem (CID 168596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).