[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone

C35H24F8N2O2 — CID 58383531

IUPAC[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone
SMILESCCCCCc1cnc(C(=O)c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H24F8N2O2/c1-2-3-4-5-19-17-44-34(45-18-19)33(46)21-7-11-26(29(38)13-21)35(42,43)47-23-8-10-24(28(37)16-23)20-6-9-25(27(36)12-20)22-14-30(39)32(41)31(40)15-22/h6-18H,2-5H2,1H3
InChIKeyJZCUQFZORVACGB-UHFFFAOYSA-N
MW656.57 g/mol
LogP9.74
Rot. Bonds11

About [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone

[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone (PubChem CID 58383531) has the molecular formula C35H24F8N2O2 and a molecular weight of 656.57 g/mol. Its IUPAC name is [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone
PubChem CID58383531
Molecular FormulaC35H24F8N2O2
Molecular Weight656.57 g/mol
Exact Mass656.17
IUPAC Name[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone
SMILESCCCCCc1cnc(C(=O)c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C35H24F8N2O2/c1-2-3-4-5-19-17-44-34(45-18-19)33(46)21-7-11-26(29(38)13-21)35(42,43)47-23-8-10-24(28(37)16-23)20-6-9-25(27(36)12-20)22-14-30(39)32(41)31(40)15-22/h6-18H,2-5H2,1H3
InChIKeyJZCUQFZORVACGB-UHFFFAOYSA-N
XLogP9.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.57
LogP ≤ 59.74
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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Related Compounds

(4-Fluorophenyl)-[5-(4-phenoxyphenyl)-2-(propylamino)-3-pyridinyl]methanone
CID 72712025
4-({[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}methyl)benzoic acid
CID 90319637
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy)benzamide
CID 90329811
US10308615, Example 55
CID 134539249
US9580449, Example A142
CID 71092812
4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
4-(5-Dodecylpyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 15332710
3-(2-Amino-4-phenylpyrimidin-5-yl)-1-phenyl-3-(2,3,5,6-tetrafluoro-4-phenoxyphenyl)-propan-1-one
CID 129752724

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone?
The IUPAC name of [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone (CID 58383531) is [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone.
What is the SMILES notation for [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone?
The canonical SMILES for [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone is CCCCCc1cnc(C(=O)c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone?
The InChIKey is JZCUQFZORVACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F8N2O2/c1-2-3-4-5-19-17-44-34(45-18-19)33(46)21-7-11-26(29(38)13-21)35(42,43)47-23-8-10-24(28(37)16-23)20-6-9-25(27(36)12-20)22-14-30(39)32(41)31(40)15-22/h6-18H,2-5H2,1H3.
What are the key properties of [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone?
[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone has a molecular weight of 656.57 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluorophenyl]-(5-pentylpyrimidin-2-yl)methanone is sourced from PubChem (CID 58383531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).