5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine

C23H23F4N3O2 — CID 118443476

IUPAC5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine
SMILESCOC(c1cncnc1)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cc1F)C(C)(C)C
InChIInChI=1S/C23H23F4N3O2/c1-21(2,3)23(31-4,17-11-28-14-29-12-17)18-7-5-15(9-19(18)24)16-6-8-20(30-10-16)32-13-22(25,26)27/h5-12,14H,13H2,1-4H3
InChIKeyDKUFMHQUWYOTJX-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.55
Rot. Bonds6

About 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine

5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine (PubChem CID 118443476) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine.

Molecular Properties

Compound Name5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine
PubChem CID118443476
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine
SMILESCOC(c1cncnc1)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cc1F)C(C)(C)C
InChIInChI=1S/C23H23F4N3O2/c1-21(2,3)23(31-4,17-11-28-14-29-12-17)18-7-5-15(9-19(18)24)16-6-8-20(30-10-16)32-13-22(25,26)27/h5-12,14H,13H2,1-4H3
InChIKeyDKUFMHQUWYOTJX-UHFFFAOYSA-N
XLogP5.55
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine?
The IUPAC name of 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine (CID 118443476) is 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine.
What is the SMILES notation for 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine?
The canonical SMILES for 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine is COC(c1cncnc1)(c1ccc(-c2ccc(OCC(F)(F)F)nc2)cc1F)C(C)(C)C.
What is the InChIKey of 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine?
The InChIKey is DKUFMHQUWYOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-21(2,3)23(31-4,17-11-28-14-29-12-17)18-7-5-15(9-19(18)24)16-6-8-20(30-10-16)32-13-22(25,26)27/h5-12,14H,13H2,1-4H3.
What are the key properties of 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine?
5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine has a molecular weight of 449.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]-1-methoxy-2,2-dimethylpropyl]pyrimidine is sourced from PubChem (CID 118443476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).