2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine

C36H27F7N2O — CID 58077474

IUPAC2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H27F7N2O/c1-2-3-4-5-22-20-44-35(45-21-22)25-9-6-23(7-10-25)26-11-8-24(30(37)16-26)14-15-36(42,43)46-28-12-13-29(31(38)19-28)27-17-32(39)34(41)33(40)18-27/h6-21H,2-5H2,1H3/b15-14+
InChIKeyGTJKGJLXWAVHNJ-CCEZHUSRSA-N
MW636.61 g/mol
LogP10.59
Rot. Bonds11

About 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine

2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine (PubChem CID 58077474) has the molecular formula C36H27F7N2O and a molecular weight of 636.61 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
PubChem CID58077474
Molecular FormulaC36H27F7N2O
Molecular Weight636.61 g/mol
Exact Mass636.20
IUPAC Name2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H27F7N2O/c1-2-3-4-5-22-20-44-35(45-21-22)25-9-6-23(7-10-25)26-11-8-24(30(37)16-26)14-15-36(42,43)46-28-12-13-29(31(38)19-28)27-17-32(39)34(41)33(40)18-27/h6-21H,2-5H2,1H3/b15-14+
InChIKeyGTJKGJLXWAVHNJ-CCEZHUSRSA-N
XLogP10.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine 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 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine (CID 58077474) is 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
The InChIKey is GTJKGJLXWAVHNJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C36H27F7N2O/c1-2-3-4-5-22-20-44-35(45-21-22)25-9-6-23(7-10-25)26-11-8-24(30(37)16-26)14-15-36(42,43)46-28-12-13-29(31(38)19-28)27-17-32(39)34(41)33(40)18-27/h6-21H,2-5H2,1H3/b15-14+.
What are the key properties of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine?
2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine has a molecular weight of 636.61 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58077474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).