[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone

C27H38FNO4 — CID 158285647

IUPAC[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CCC(OCCO)CC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38FNO4/c1-2-21(19-28)20-33-23-5-3-22(4-6-23)26-9-12-27(13-10-26,14-11-26)25(31)29-15-7-24(8-16-29)32-18-17-30/h3-6,19,24,30H,2,7-18,20H2,1H3/b21-19+
InChIKeyAZEAMCSJWDSUII-XUTLUUPISA-N
MW459.60 g/mol
LogP4.92
Rot. Bonds9

About [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone

[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone (PubChem CID 158285647) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
PubChem CID158285647
Molecular FormulaC27H38FNO4
Molecular Weight459.60 g/mol
Exact Mass459.28
IUPAC Name[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CCC(OCCO)CC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38FNO4/c1-2-21(19-28)20-33-23-5-3-22(4-6-23)26-9-12-27(13-10-26,14-11-26)25(31)29-15-7-24(8-16-29)32-18-17-30/h3-6,19,24,30H,2,7-18,20H2,1H3/b21-19+
InChIKeyAZEAMCSJWDSUII-XUTLUUPISA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
CID 146623594
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxyazetidin-1-yl)methanone
CID 146623561
[4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-(3-methoxypiperidin-1-yl)methanone
CID 146623645
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159047804
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]methanone
CID 146623838
[4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 146623443
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623587
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(3-hydroxypropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623650
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-methyl-N-(oxan-4-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623545
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623817

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone?
The IUPAC name of [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone (CID 158285647) is [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone?
The canonical SMILES for [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone is CC/C(=C\F)COc1ccc(C23CCC(C(=O)N4CCC(OCCO)CC4)(CC2)CC3)cc1.
What is the InChIKey of [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone?
The InChIKey is AZEAMCSJWDSUII-XUTLUUPISA-N. The full InChI is InChI=1S/C27H38FNO4/c1-2-21(19-28)20-33-23-5-3-22(4-6-23)26-9-12-27(13-10-26,14-11-26)25(31)29-15-7-24(8-16-29)32-18-17-30/h3-6,19,24,30H,2,7-18,20H2,1H3/b21-19+.
What are the key properties of [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone?
[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone has a molecular weight of 459.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 158285647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).