5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine

C28H24F8N2 — CID 123331018

IUPAC5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
SMILESCCCC(F)=C(F)c1ccc(-c2cnc(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)nc2)c(F)c1
InChIInChI=1S/C28H24F8N2/c1-2-3-21(29)26(33)17-8-9-20(22(30)10-17)19-13-37-27(38-14-19)16-6-4-15(5-7-16)18-11-23(31)25(24(32)12-18)28(34,35)36/h8-16H,2-7H2,1H3
InChIKeyLWILYEYUFFBNQI-UHFFFAOYSA-N
MW540.50 g/mol
LogP9.43
Rot. Bonds6

About 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine

5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine (PubChem CID 123331018) has the molecular formula C28H24F8N2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine.

Molecular Properties

Compound Name5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
PubChem CID123331018
Molecular FormulaC28H24F8N2
Molecular Weight540.50 g/mol
Exact Mass540.18
IUPAC Name5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine
SMILESCCCC(F)=C(F)c1ccc(-c2cnc(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)nc2)c(F)c1
InChIInChI=1S/C28H24F8N2/c1-2-3-21(29)26(33)17-8-9-20(22(30)10-17)19-13-37-27(38-14-19)16-6-4-15(5-7-16)18-11-23(31)25(24(32)12-18)28(34,35)36/h8-16H,2-7H2,1H3
InChIKeyLWILYEYUFFBNQI-UHFFFAOYSA-N
XLogP9.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine?
The IUPAC name of 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine (CID 123331018) is 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine.
What is the SMILES notation for 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine?
The canonical SMILES for 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine is CCCC(F)=C(F)c1ccc(-c2cnc(C3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)nc2)c(F)c1.
What is the InChIKey of 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine?
The InChIKey is LWILYEYUFFBNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8N2/c1-2-3-21(29)26(33)17-8-9-20(22(30)10-17)19-13-37-27(38-14-19)16-6-4-15(5-7-16)18-11-23(31)25(24(32)12-18)28(34,35)36/h8-16H,2-7H2,1H3.
What are the key properties of 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine?
5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine has a molecular weight of 540.50 g/mol, XLogP of 9.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2-difluoropent-1-enyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]pyrimidine is sourced from PubChem (CID 123331018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).