(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C31H26F7NO5 — CID 171767818

IUPAC(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC34CCC(C(=O)Oc5cc(F)c(F)c(F)c5F)(CC3)CC4)c(F)c2F)cc1
InChIInChI=1S/C31H26F7NO5/c1-42-17-4-2-16(3-5-17)14-43-27-20(33)12-18(22(34)26(27)38)28(40)39-15-30-6-9-31(10-7-30,11-8-30)29(41)44-21-13-19(32)23(35)25(37)24(21)36/h2-5,12-13H,6-11,14-15H2,1H3,(H,39,40)
InChIKeyIHQBBUSOZDSSAD-UHFFFAOYSA-N
MW625.54 g/mol
LogP6.92
Rot. Bonds9

About (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 171767818) has the molecular formula C31H26F7NO5 and a molecular weight of 625.54 g/mol. Its IUPAC name is (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID171767818
Molecular FormulaC31H26F7NO5
Molecular Weight625.54 g/mol
Exact Mass625.17
IUPAC Name(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOc1ccc(COc2c(F)cc(C(=O)NCC34CCC(C(=O)Oc5cc(F)c(F)c(F)c5F)(CC3)CC4)c(F)c2F)cc1
InChIInChI=1S/C31H26F7NO5/c1-42-17-4-2-16(3-5-17)14-43-27-20(33)12-18(22(34)26(27)38)28(40)39-15-30-6-9-31(10-7-30,11-8-30)29(41)44-21-13-19(32)23(35)25(37)24(21)36/h2-5,12-13H,6-11,14-15H2,1H3,(H,39,40)
InChIKeyIHQBBUSOZDSSAD-UHFFFAOYSA-N
XLogP6.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 171767714
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[(4-methylcyclohexyl)methyl]benzamide
CID 171801997
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide
CID 171767815
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
CID 57467636
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[6-(4-methylpiperazin-1-yl)indazol-2-yl]cyclohexyl]methyl]benzamide
CID 171469303
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861
N-(2,4-dimethoxyphenyl)-2,3,4,5-tetrafluorobenzamide
CID 3908223
tert-butyl 2-[2-[4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexyl]indazol-6-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 171767711
N-[(1-chlorocyclopentyl)methyl]-2,3,4,5-tetrafluorobenzamide
CID 166315439
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 171767818) is (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COc1ccc(COc2c(F)cc(C(=O)NCC34CCC(C(=O)Oc5cc(F)c(F)c(F)c5F)(CC3)CC4)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is IHQBBUSOZDSSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F7NO5/c1-42-17-4-2-16(3-5-17)14-43-27-20(33)12-18(22(34)26(27)38)28(40)39-15-30-6-9-31(10-7-30,11-8-30)29(41)44-21-13-19(32)23(35)25(37)24(21)36/h2-5,12-13H,6-11,14-15H2,1H3,(H,39,40).
What are the key properties of (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
(2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 625.54 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluorophenyl) 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 171767818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).