N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide

C22H19F5N2O3 — CID 45144948

IUPACN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H19F5N2O3/c23-17-16(18(24)20(26)21(27)19(17)25)22(30)28-11-6-12-2-3-13(7-11)29(12)8-10-1-4-14-15(5-10)32-9-31-14/h1,4-5,11-13H,2-3,6-9H2,(H,28,30)
InChIKeyVAHRLKOVVBRFDQ-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.04
Rot. Bonds4

About N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 45144948) has the molecular formula C22H19F5N2O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID45144948
Molecular FormulaC22H19F5N2O3
Molecular Weight454.40 g/mol
Exact Mass454.13
IUPAC NameN-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESO=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H19F5N2O3/c23-17-16(18(24)20(26)21(27)19(17)25)22(30)28-11-6-12-2-3-13(7-11)29(12)8-10-1-4-14-15(5-10)32-9-31-14/h1,4-5,11-13H,2-3,6-9H2,(H,28,30)
InChIKeyVAHRLKOVVBRFDQ-UHFFFAOYSA-N
XLogP4.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,4,6-trichlorobenzamide
CID 46090123
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-2-sulfonamide
CID 45144928
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoline-8-sulfonamide
CID 45144929
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)naphthalene-2-carboxamide
CID 54577620
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
CID 11583049
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide
CID 59533867
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
CID 11464405
4-(N-[(1R,5S)-8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]anilino)-N,N-diethylbenzamide
CID 101062548
N-(8-azabicyclo[3.2.1]octan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 61238980
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide (CID 45144948) is N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide is O=C(NC1CC2CCC(C1)N2Cc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is VAHRLKOVVBRFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O3/c23-17-16(18(24)20(26)21(27)19(17)25)22(30)28-11-6-12-2-3-13(7-11)29(12)8-10-1-4-14-15(5-10)32-9-31-14/h1,4-5,11-13H,2-3,6-9H2,(H,28,30).
What are the key properties of N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 454.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 45144948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).