3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol

C23H24F3N3O2 — CID 118443854

IUPAC3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol
SMILESCC(C)(C)C(O)(Cc1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H24F3N3O2/c1-21(2,3)22(30,11-16-5-4-10-27-12-16)19-8-6-17(13-28-19)18-7-9-20(29-14-18)31-15-23(24,25)26/h4-10,12-14,30H,11,15H2,1-3H3
InChIKeyLMHAYCMMTDNTME-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.96
Rot. Bonds6

About 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol

3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol (PubChem CID 118443854) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol
PubChem CID118443854
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol
SMILESCC(C)(C)C(O)(Cc1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1
InChIInChI=1S/C23H24F3N3O2/c1-21(2,3)22(30,11-16-5-4-10-27-12-16)19-8-6-17(13-28-19)18-7-9-20(29-14-18)31-15-23(24,25)26/h4-10,12-14,30H,11,15H2,1-3H3
InChIKeyLMHAYCMMTDNTME-UHFFFAOYSA-N
XLogP4.96
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol (CID 118443854) is 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol is CC(C)(C)C(O)(Cc1cccnc1)c1ccc(-c2ccc(OCC(F)(F)F)nc2)cn1.
What is the InChIKey of 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol?
The InChIKey is LMHAYCMMTDNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-21(2,3)22(30,11-16-5-4-10-27-12-16)19-8-6-17(13-28-19)18-7-9-20(29-14-18)31-15-23(24,25)26/h4-10,12-14,30H,11,15H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol?
3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol has a molecular weight of 431.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyridin-3-yl-2-[5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]butan-2-ol is sourced from PubChem (CID 118443854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).