2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine

C26H29F5N2 — CID 157498664

IUPAC2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine
SMILESCC1CCC(C2CCC(c3cnc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C26H29F5N2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-32-25(33-15-21)20-12-23(27)22(24(28)13-20)10-11-26(29,30)31/h10-19H,2-9H2,1H3/b11-10+
InChIKeyBYDIBQMKHJZHHN-ZHACJKMWSA-N
MW464.52 g/mol
LogP8.10
Rot. Bonds4

About 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine (PubChem CID 157498664) has the molecular formula C26H29F5N2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine
PubChem CID157498664
Molecular FormulaC26H29F5N2
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine
SMILESCC1CCC(C2CCC(c3cnc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C26H29F5N2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-32-25(33-15-21)20-12-23(27)22(24(28)13-20)10-11-26(29,30)31/h10-19H,2-9H2,1H3/b11-10+
InChIKeyBYDIBQMKHJZHHN-ZHACJKMWSA-N
XLogP8.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 162555866
1,3-difluoro-5-[(E)-2-[4-(4-methylcyclohexyl)phenyl]ethenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88998938
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247357
1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247002
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247373
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-(2-fluoro-4-propylphenyl)pyrimidine
CID 59247662
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
1-cyclopropyl-3-fluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 145154508
5-(4-methylcyclohexyl)-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 59982558
1,2-difluoro-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 22886833

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine?
The IUPAC name of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine (CID 157498664) is 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine.
What is the SMILES notation for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine?
The canonical SMILES for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine is CC1CCC(C2CCC(c3cnc(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine?
The InChIKey is BYDIBQMKHJZHHN-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H29F5N2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)21-14-32-25(33-15-21)20-12-23(27)22(24(28)13-20)10-11-26(29,30)31/h10-19H,2-9H2,1H3/b11-10+.
What are the key properties of 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine?
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine has a molecular weight of 464.52 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-5-[4-(4-methylcyclohexyl)cyclohexyl]pyrimidine is sourced from PubChem (CID 157498664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).