2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine

C33H25F8NO — CID 58383284

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C33H25F8NO/c1-2-3-18-4-6-19(7-5-18)21-9-11-30(42-17-21)20-8-10-24(25(34)12-20)22-13-26(35)31(27(36)14-22)33(40,41)43-23-15-28(37)32(39)29(38)16-23/h2-3,8-19H,4-7H2,1H3/b3-2+
InChIKeyKTUSOLSLTSBJOD-NSCUHMNNSA-N
MW603.55 g/mol
LogP10.23
Rot. Bonds7

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine (PubChem CID 58383284) has the molecular formula C33H25F8NO and a molecular weight of 603.55 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
PubChem CID58383284
Molecular FormulaC33H25F8NO
Molecular Weight603.55 g/mol
Exact Mass603.18
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine
SMILESC/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C33H25F8NO/c1-2-3-18-4-6-19(7-5-18)21-9-11-30(42-17-21)20-8-10-24(25(34)12-20)22-13-26(35)31(27(36)14-22)33(40,41)43-23-15-28(37)32(39)29(38)16-23/h2-3,8-19H,4-7H2,1H3/b3-2+
InChIKeyKTUSOLSLTSBJOD-NSCUHMNNSA-N
XLogP10.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine 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-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine (CID 58383284) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine is C/C=C/C1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
The InChIKey is KTUSOLSLTSBJOD-NSCUHMNNSA-N. The full InChI is InChI=1S/C33H25F8NO/c1-2-3-18-4-6-19(7-5-18)21-9-11-30(42-17-21)20-8-10-24(25(34)12-20)22-13-26(35)31(27(36)14-22)33(40,41)43-23-15-28(37)32(39)29(38)16-23/h2-3,8-19H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine?
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine has a molecular weight of 603.55 g/mol, XLogP of 10.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]pyridine is sourced from PubChem (CID 58383284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).