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

C36H33F7N2O — CID 58077397

IUPAC2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H33F7N2O/c1-2-3-4-5-22-6-8-23(9-7-22)27-20-44-35(45-21-27)25-11-10-24(30(37)16-25)14-15-36(42,43)46-28-12-13-29(31(38)19-28)26-17-32(39)34(41)33(40)18-26/h10-23H,2-9H2,1H3/b15-14+
InChIKeyCRNPTJZNJFYOAL-CCEZHUSRSA-N
MW642.66 g/mol
LogP11.05
Rot. Bonds11

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

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (PubChem CID 58077397) has the molecular formula C36H33F7N2O and a molecular weight of 642.66 g/mol. Its IUPAC name is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
PubChem CID58077397
Molecular FormulaC36H33F7N2O
Molecular Weight642.66 g/mol
Exact Mass642.25
IUPAC Name2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C36H33F7N2O/c1-2-3-4-5-22-6-8-23(9-7-22)27-20-44-35(45-21-27)25-11-10-24(30(37)16-25)14-15-36(42,43)46-28-12-13-29(31(38)19-28)26-17-32(39)34(41)33(40)18-26/h10-23H,2-9H2,1H3/b15-14+
InChIKeyCRNPTJZNJFYOAL-CCEZHUSRSA-N
XLogP11.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 511.05
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (CID 58077397) is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is CCCCCC1CCC(c2cnc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The InChIKey is CRNPTJZNJFYOAL-CCEZHUSRSA-N. The full InChI is InChI=1S/C36H33F7N2O/c1-2-3-4-5-22-6-8-23(9-7-22)27-20-44-35(45-21-27)25-11-10-24(30(37)16-25)14-15-36(42,43)46-28-12-13-29(31(38)19-28)26-17-32(39)34(41)33(40)18-26/h10-23H,2-9H2,1H3/b15-14+.
What are the key properties of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 642.66 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 58077397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).