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

C26H20F12N4O4 — CID 144817933

IUPAC4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
SMILESFC(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/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/h1-5,7-8,14-15,20H,6,9-12H2
InChIKeyYZUBDRDWEVOXAP-UHFFFAOYSA-N
MW680.45 g/mol
LogP7.09
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

4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine (PubChem CID 144817933) has the molecular formula C26H20F12N4O4 and a molecular weight of 680.45 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.

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
PubChem CID144817933
Molecular FormulaC26H20F12N4O4
Molecular Weight680.45 g/mol
Exact Mass680.13
IUPAC Name4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
SMILESFC(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/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/h1-5,7-8,14-15,20H,6,9-12H2
InChIKeyYZUBDRDWEVOXAP-UHFFFAOYSA-N
XLogP7.09
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.45
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 144817933) is 4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine.
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?
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 is 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?
The InChIKey is YZUBDRDWEVOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F12N4O4/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/h1-5,7-8,14-15,20H,6,9-12H2.
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?
4-[3-[2,6-bis(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2-phenylcyclobutyl]-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine has a molecular weight of 680.45 g/mol, XLogP of 7.09, 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 is sourced from PubChem (CID 144817933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).