2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C35H31F8NO — CID 58383346

IUPAC2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-13-32(44-19-22)24-16-28(37)33(29(38)17-24)35(42,43)45-25-11-12-26(27(36)18-25)23-14-30(39)34(41)31(40)15-23/h10-21H,2-9H2,1H3
InChIKeyMJYXZKGHUJVQCR-UHFFFAOYSA-N
MW633.62 g/mol
LogP11.23
Rot. Bonds10

About 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383346) has the molecular formula C35H31F8NO and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58383346
Molecular FormulaC35H31F8NO
Molecular Weight633.62 g/mol
Exact Mass633.23
IUPAC Name2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-13-32(44-19-22)24-16-28(37)33(29(38)17-24)35(42,43)45-25-11-12-26(27(36)18-25)23-14-30(39)34(41)31(40)15-23/h10-21H,2-9H2,1H3
InChIKeyMJYXZKGHUJVQCR-UHFFFAOYSA-N
XLogP11.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383346) is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3cc(F)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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is MJYXZKGHUJVQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F8NO/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-13-32(44-19-22)24-16-28(37)33(29(38)17-24)35(42,43)45-25-11-12-26(27(36)18-25)23-14-30(39)34(41)31(40)15-23/h10-21H,2-9H2,1H3.
What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 633.62 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).