4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane

C28H26F12N4O4 — CID 144817978

IUPAC4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane
SMILESCC.FC(F)(F)COc1cc(C2CC(c3cc(OCC(F)(F)F)nc(OCC(F)(F)F)n3)C2c2ccccc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C26H20F12N4O4.C2H6/c27-23(28,29)9-43-18-7-16(39-21(41-18)45-11-25(33,34)35)14-6-15(20(14)13-4-2-1-3-5-13)17-8-19(44-10-24(30,31)32)42-22(40-17)46-12-26(36,37)38;1-2/h1-5,7-8,14-15,20H,6,9-12H2;1-2H3
InChIKeyWIWVMFAVECKJKE-UHFFFAOYSA-N
MW710.52 g/mol
LogP8.11
Rot. Bonds11

About 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane

4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane (PubChem CID 144817978) has the molecular formula C28H26F12N4O4 and a molecular weight of 710.52 g/mol. Its IUPAC name is 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane.

Molecular Properties

Compound Name4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane
PubChem CID144817978
Molecular FormulaC28H26F12N4O4
Molecular Weight710.52 g/mol
Exact Mass710.18
IUPAC Name4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane
SMILESCC.FC(F)(F)COc1cc(C2CC(c3cc(OCC(F)(F)F)nc(OCC(F)(F)F)n3)C2c2ccccc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C26H20F12N4O4.C2H6/c27-23(28,29)9-43-18-7-16(39-21(41-18)45-11-25(33,34)35)14-6-15(20(14)13-4-2-1-3-5-13)17-8-19(44-10-24(30,31)32)42-22(40-17)46-12-26(36,37)38;1-2/h1-5,7-8,14-15,20H,6,9-12H2;1-2H3
InChIKeyWIWVMFAVECKJKE-UHFFFAOYSA-N
XLogP8.11
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.52
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane?
The IUPAC name of 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane (CID 144817978) is 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane.
What is the SMILES notation for 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane?
The canonical SMILES for 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane is CC.FC(F)(F)COc1cc(C2CC(c3cc(OCC(F)(F)F)nc(OCC(F)(F)F)n3)C2c2ccccc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane?
The InChIKey is WIWVMFAVECKJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F12N4O4.C2H6/c27-23(28,29)9-43-18-7-16(39-21(41-18)45-11-25(33,34)35)14-6-15(20(14)13-4-2-1-3-5-13)17-8-19(44-10-24(30,31)32)42-22(40-17)46-12-26(36,37)38;1-2/h1-5,7-8,14-15,20H,6,9-12H2;1-2H3.
What are the key properties of 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane?
4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane has a molecular weight of 710.52 g/mol, XLogP of 8.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine;ethane is sourced from PubChem (CID 144817978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).