[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone

C36H25F8NO2 — CID 58383542

IUPAC[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H25F8NO2/c1-2-3-4-5-20-6-13-32(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyLXBOEYFYOVUHBE-UHFFFAOYSA-N
MW655.59 g/mol
LogP10.34
Rot. Bonds11

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone (PubChem CID 58383542) has the molecular formula C36H25F8NO2 and a molecular weight of 655.59 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone
PubChem CID58383542
Molecular FormulaC36H25F8NO2
Molecular Weight655.59 g/mol
Exact Mass655.18
IUPAC Name[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C36H25F8NO2/c1-2-3-4-5-20-6-13-32(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3
InChIKeyLXBOEYFYOVUHBE-UHFFFAOYSA-N
XLogP10.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.59
LogP ≤ 510.34
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 [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone?
The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone (CID 58383542) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone.
What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone?
The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone is CCCCCc1ccc(-c2ccc(-c3ccc(C(=O)c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone?
The InChIKey is LXBOEYFYOVUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F8NO2/c1-2-3-4-5-20-6-13-32(45-19-20)22-9-7-21(8-10-22)23-11-12-26(27(37)14-23)35(46)24-15-28(38)33(29(39)16-24)36(43,44)47-25-17-30(40)34(42)31(41)18-25/h6-19H,2-5H2,1H3.
What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone?
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone has a molecular weight of 655.59 g/mol, XLogP of 10.34, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-[2-fluoro-4-[4-(5-pentyl-2-pyridinyl)phenyl]phenyl]methanone is sourced from PubChem (CID 58383542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).