2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine

C27H29F7N2O2 — CID 122578211

IUPAC2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine
SMILESCCOCC1=CCC(C2CCC(C(F)(F)Oc3cnc(-c4cc(F)c(C(F)(F)F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C27H29F7N2O2/c1-2-37-15-16-3-5-17(6-4-16)18-7-9-20(10-8-18)27(33,34)38-21-13-35-25(36-14-21)19-11-22(28)24(23(29)12-19)26(30,31)32/h3,11-14,17-18,20H,2,4-10,15H2,1H3
InChIKeyZQESQEHBAUPYEX-UHFFFAOYSA-N
MW546.53 g/mol
LogP7.98
Rot. Bonds8

About 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine

2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine (PubChem CID 122578211) has the molecular formula C27H29F7N2O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine
PubChem CID122578211
Molecular FormulaC27H29F7N2O2
Molecular Weight546.53 g/mol
Exact Mass546.21
IUPAC Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine
SMILESCCOCC1=CCC(C2CCC(C(F)(F)Oc3cnc(-c4cc(F)c(C(F)(F)F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C27H29F7N2O2/c1-2-37-15-16-3-5-17(6-4-16)18-7-9-20(10-8-18)27(33,34)38-21-13-35-25(36-14-21)19-11-22(28)24(23(29)12-19)26(30,31)32/h3,11-14,17-18,20H,2,4-10,15H2,1H3
InChIKeyZQESQEHBAUPYEX-UHFFFAOYSA-N
XLogP7.98
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[difluoro-[4-(4-pentylcyclohex-3-en-1-yl)cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 122578041
4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
CID 122578196
2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]cyclohexyl]cyclohexen-1-yl]-1,3-difluoro-5-pentylbenzene
CID 122578069
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine
CID 141385029
5-[2-[4-[4-[(Z)-but-2-enyl]cyclohex-3-en-1-yl]cyclohexyl]ethyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-dioxane
CID 122578145
5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 122502027
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohex-3-en-1-yl)cyclohexyl]benzene
CID 122578021
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803732
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]cyclohexen-1-yl]-5-ethyl-1,3-dioxane
CID 122578072
1-[[4-(4-cyclopentylcyclohexyl)cyclohexen-1-yl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 177267203

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine (CID 122578211) is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine is CCOCC1=CCC(C2CCC(C(F)(F)Oc3cnc(-c4cc(F)c(C(F)(F)F)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine?
The InChIKey is ZQESQEHBAUPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F7N2O2/c1-2-37-15-16-3-5-17(6-4-16)18-7-9-20(10-8-18)27(33,34)38-21-13-35-25(36-14-21)19-11-22(28)24(23(29)12-19)26(30,31)32/h3,11-14,17-18,20H,2,4-10,15H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine?
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine has a molecular weight of 546.53 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-5-[[4-[4-(ethoxymethyl)cyclohex-3-en-1-yl]cyclohexyl]-difluoromethoxy]pyrimidine is sourced from PubChem (CID 122578211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).