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

C24H30F3NO2 — CID 160743501

IUPACN-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CC(F)(F)C4)(CC2)CC3)cc1
InChIInChI=1S/C24H30F3NO2/c1-2-17(15-25)16-30-20-5-3-18(4-6-20)22-7-10-23(11-8-22,12-9-22)21(29)28-19-13-24(26,27)14-19/h3-6,15,19H,2,7-14,16H2,1H3,(H,28,29)/b17-15+
InChIKeyZKMDDKUHDUHIDL-BMRADRMJSA-N
MW421.50 g/mol
LogP5.83
Rot. Bonds7

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

N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 160743501) has the molecular formula C24H30F3NO2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID160743501
Molecular FormulaC24H30F3NO2
Molecular Weight421.50 g/mol
Exact Mass421.22
IUPAC NameN-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CC(F)(F)C4)(CC2)CC3)cc1
InChIInChI=1S/C24H30F3NO2/c1-2-17(15-25)16-30-20-5-3-18(4-6-20)22-7-10-23(11-8-22,12-9-22)21(29)28-19-13-24(26,27)14-19/h3-6,15,19H,2,7-14,16H2,1H3,(H,28,29)/b17-15+
InChIKeyZKMDDKUHDUHIDL-BMRADRMJSA-N
XLogP5.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6,6-dimethyloxan-3-yl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159047804
4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.2]octane-1-carboxamide
CID 161288716
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-[(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-(1-hydroxy-2-methylpropan-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 146623590
[4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]-1-bicyclo[2.2.2]octanyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 158285647
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
4-[4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-[2-(2-methoxyethoxy)ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 146623817
[(Z)-3-fluoro-2-[[4-[4-(methylcarbamoyl)-1-bicyclo[2.2.1]heptanyl]phenoxy]methyl]prop-2-enyl]carbamic acid
CID 146623834

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide (CID 160743501) is N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide is CC/C(=C\F)COc1ccc(C23CCC(C(=O)NC4CC(F)(F)C4)(CC2)CC3)cc1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is ZKMDDKUHDUHIDL-BMRADRMJSA-N. The full InChI is InChI=1S/C24H30F3NO2/c1-2-17(15-25)16-30-20-5-3-18(4-6-20)22-7-10-23(11-8-22,12-9-22)21(29)28-19-13-24(26,27)14-19/h3-6,15,19H,2,7-14,16H2,1H3,(H,28,29)/b17-15+.
What are the key properties of N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide?
N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-4-[4-[(2E)-2-(fluoromethylidene)butoxy]phenyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 160743501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).