5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine

C27H22F4N2O — CID 139872667

IUPAC5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1
InChIInChI=1S/C27H22F4N2O/c1-2-3-4-19-16-32-26(33-17-19)22-11-14-24-21(15-22)10-9-20(25(24)28)8-5-18-6-12-23(13-7-18)34-27(29,30)31/h2,6-7,9-17H,1,3-5,8H2
InChIKeyBAKQTGRRAPIVEE-UHFFFAOYSA-N
MW466.48 g/mol
LogP7.24
Rot. Bonds8

About 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine

5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine (PubChem CID 139872667) has the molecular formula C27H22F4N2O and a molecular weight of 466.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
PubChem CID139872667
Molecular FormulaC27H22F4N2O
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Name5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
SMILESC=CCCc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1
InChIInChI=1S/C27H22F4N2O/c1-2-3-4-19-16-32-26(33-17-19)22-11-14-24-21(15-22)10-9-20(25(24)28)8-5-18-6-12-23(13-7-18)34-27(29,30)31/h2,6-7,9-17H,1,3-5,8H2
InChIKeyBAKQTGRRAPIVEE-UHFFFAOYSA-N
XLogP7.24
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872944
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498
2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(methoxymethyl)pyrimidine
CID 139875640
6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873919
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139873017
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139875379
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine
CID 139874621
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625
5-but-3-enyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139874315

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine?
The IUPAC name of 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine (CID 139872667) is 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine is C=CCCc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine?
The InChIKey is BAKQTGRRAPIVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O/c1-2-3-4-19-16-32-26(33-17-19)22-11-14-24-21(15-22)10-9-20(25(24)28)8-5-18-6-12-23(13-7-18)34-27(29,30)31/h2,6-7,9-17H,1,3-5,8H2.
What are the key properties of 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine?
5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine has a molecular weight of 466.48 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 139872667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).