N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide

C27H38FNO3 — CID 159047804

IUPACN-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCC(C)(C)OC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38FNO3/c1-4-20(17-28)18-31-23-7-5-21(6-8-23)26-11-14-27(15-12-26,16-13-26)24(30)29-22-9-10-25(2,3)32-19-22/h5-8,17,22H,4,9-16,18-19H2,1-3H3,(H,29,30)/b20-17+
InChIKeyRPVOEWWFMTXTKY-LVZFUZTISA-N
MW443.60 g/mol
LogP5.99
Rot. Bonds7

About N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide

N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 159047804) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID159047804
Molecular FormulaC27H38FNO3
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC NameN-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCC(C)(C)OC4)(CC2)CC3)cc1
InChIInChI=1S/C27H38FNO3/c1-4-20(17-28)18-31-23-7-5-21(6-8-23)26-11-14-27(15-12-26,16-13-26)24(30)29-22-9-10-25(2,3)32-19-22/h5-8,17,22H,4,9-16,18-19H2,1-3H3,(H,29,30)/b20-17+
InChIKeyRPVOEWWFMTXTKY-LVZFUZTISA-N
XLogP5.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 160743501
4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(5-oxaspiro[3.5]nonan-8-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623639
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 158285647
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623590
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
[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
CID 146623834
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(4-methoxyphenyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623665
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-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652

Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide (CID 159047804) is N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide is CC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CCC(C)(C)OC4)(CC2)CC3)cc1.
What is the InChIKey of N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is RPVOEWWFMTXTKY-LVZFUZTISA-N. The full InChI is InChI=1S/C27H38FNO3/c1-4-20(17-28)18-31-23-7-5-21(6-8-23)26-11-14-27(15-12-26,16-13-26)24(30)29-22-9-10-25(2,3)32-19-22/h5-8,17,22H,4,9-16,18-19H2,1-3H3,(H,29,30)/b20-17+.
What are the key properties of N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 159047804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).