2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine

C54H46F14N2O2 — CID 158335761

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine
SMILESCCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C27H24F7NO.C27H22F7NO/c2*1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19/h8-16H,2-7H2,1H3;6,8-15H,2-5,7H2,1H3
InChIKeyGQOCQVMHROKPRF-UHFFFAOYSA-N
MW1020.95 g/mol
LogP17.20
Rot. Bonds14

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine (PubChem CID 158335761) has the molecular formula C54H46F14N2O2 and a molecular weight of 1020.95 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine
PubChem CID158335761
Molecular FormulaC54H46F14N2O2
Molecular Weight1020.95 g/mol
Exact Mass1020.33
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine
SMILESCCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C27H24F7NO.C27H22F7NO/c2*1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19/h8-16H,2-7H2,1H3;6,8-15H,2-5,7H2,1H3
InChIKeyGQOCQVMHROKPRF-UHFFFAOYSA-N
XLogP17.20
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.95
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine (CID 158335761) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine is CCCC1CC=C(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.CCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine?
The InChIKey is GQOCQVMHROKPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO.C27H22F7NO/c2*1-2-3-15-4-6-16(7-5-15)17-8-9-24(35-14-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19/h8-16H,2-7H2,1H3;6,8-15H,2-5,7H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine has a molecular weight of 1020.95 g/mol, XLogP of 17.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)pyridine is sourced from PubChem (CID 158335761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).