2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine

C33H27F8NO3 — CID 58383607

IUPAC2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)OC1
InChIInChI=1S/C33H27F8NO3/c1-2-3-4-5-18-16-43-32(44-17-18)20-7-9-29(42-15-20)19-6-8-23(24(34)10-19)21-11-25(35)30(26(36)12-21)33(40,41)45-22-13-27(37)31(39)28(38)14-22/h6-15,18,32H,2-5,16-17H2,1H3
InChIKeyVMHIWHUWACFMCD-UHFFFAOYSA-N
MW637.57 g/mol
LogP9.62
Rot. Bonds10

About 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine (PubChem CID 58383607) has the molecular formula C33H27F8NO3 and a molecular weight of 637.57 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine
PubChem CID58383607
Molecular FormulaC33H27F8NO3
Molecular Weight637.57 g/mol
Exact Mass637.19
IUPAC Name2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)OC1
InChIInChI=1S/C33H27F8NO3/c1-2-3-4-5-18-16-43-32(44-17-18)20-7-9-29(42-15-20)19-6-8-23(24(34)10-19)21-11-25(35)30(26(36)12-21)33(40,41)45-22-13-27(37)31(39)28(38)14-22/h6-15,18,32H,2-5,16-17H2,1H3
InChIKeyVMHIWHUWACFMCD-UHFFFAOYSA-N
XLogP9.62
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine (CID 58383607) is 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine is CCCCCC1COC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)OC1.
What is the InChIKey of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is VMHIWHUWACFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F8NO3/c1-2-3-4-5-18-16-43-32(44-17-18)20-7-9-29(42-15-20)19-6-8-23(24(34)10-19)21-11-25(35)30(26(36)12-21)33(40,41)45-22-13-27(37)31(39)28(38)14-22/h6-15,18,32H,2-5,16-17H2,1H3.
What are the key properties of 2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine?
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 637.57 g/mol, XLogP of 9.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 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-(5-pentyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 58383607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).