4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide

C24H34FNO3 — CID 161288716

IUPAC4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NCC(C)(C)O)(CC2)CC3)cc1
InChIInChI=1S/C24H34FNO3/c1-4-18(15-25)16-29-20-7-5-19(6-8-20)23-9-12-24(13-10-23,14-11-23)21(27)26-17-22(2,3)28/h5-8,15,28H,4,9-14,16-17H2,1-3H3,(H,26,27)/b18-15+
InChIKeyIUKNBJPDLXGIKL-OBGWFSINSA-N
MW403.54 g/mol
LogP4.81
Rot. Bonds8

About 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide

4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 161288716) has the molecular formula C24H34FNO3 and a molecular weight of 403.54 g/mol. Its IUPAC name is 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID161288716
Molecular FormulaC24H34FNO3
Molecular Weight403.54 g/mol
Exact Mass403.25
IUPAC Name4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NCC(C)(C)O)(CC2)CC3)cc1
InChIInChI=1S/C24H34FNO3/c1-4-18(15-25)16-29-20-7-5-19(6-8-20)23-9-12-24(13-10-23,14-11-23)21(27)26-17-22(2,3)28/h5-8,15,28H,4,9-14,16-17H2,1-3H3,(H,26,27)/b18-15+
InChIKeyIUKNBJPDLXGIKL-OBGWFSINSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623652
N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 160743501
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
tert-butyl N-[3-fluoro-2-[[4-[5-(methylcarbamoyl)-1-bicyclo[3.2.2]nonanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 175366573
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-hydroxyethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623791
N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159047804
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-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623817
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[(1-hydroxycyclobutyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623555

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide (CID 161288716) is 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide is CC/C(=C\F)COc1ccc(C23CCC(C(=O)NCC(C)(C)O)(CC2)CC3)cc1.
What is the InChIKey of 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is IUKNBJPDLXGIKL-OBGWFSINSA-N. The full InChI is InChI=1S/C24H34FNO3/c1-4-18(15-25)16-29-20-7-5-19(6-8-20)23-9-12-24(13-10-23,14-11-23)21(27)26-17-22(2,3)28/h5-8,15,28H,4,9-14,16-17H2,1-3H3,(H,26,27)/b18-15+.
What are the key properties of 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 403.54 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 161288716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).