1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one

C22H23ClF2N2O — CID 135176218

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one
SMILESNC1CC2CCC(C1)N2C(=O)CC(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClF2N2O/c23-17-7-3-15(4-8-17)14-1-5-16(6-2-14)22(24,25)13-21(28)27-19-9-10-20(27)12-18(26)11-19/h1-8,18-20H,9-13,26H2
InChIKeyFWJLYWUJQNMTQP-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.97
Rot. Bonds4

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one (PubChem CID 135176218) has the molecular formula C22H23ClF2N2O and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one
PubChem CID135176218
Molecular FormulaC22H23ClF2N2O
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one
SMILESNC1CC2CCC(C1)N2C(=O)CC(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H23ClF2N2O/c23-17-7-3-15(4-8-17)14-1-5-16(6-2-14)22(24,25)13-21(28)27-19-9-10-20(27)12-18(26)11-19/h1-8,18-20H,9-13,26H2
InChIKeyFWJLYWUJQNMTQP-UHFFFAOYSA-N
XLogP4.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one 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

(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 24857886
(2R)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 54584254
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 15983441
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)propanamide
CID 57889664
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-fluorophenyl)propanamide
CID 57889883
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-fluorophenyl)propanamide
CID 57889975
3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid amide
CID 9944706
2,2-Bis-(4-chloro-phenyl)-N-[3-(2,6-dimethyl-piperidin-1-yl)-propyl]-acetamide
CID 10455544
3-(4-chlorophenyl)-N,8-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 18931828
3-(4-chlorophenyl)-N,N-diethyl-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896754
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448515

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one (CID 135176218) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one is NC1CC2CCC(C1)N2C(=O)CC(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one?
The InChIKey is FWJLYWUJQNMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O/c23-17-7-3-15(4-8-17)14-1-5-16(6-2-14)22(24,25)13-21(28)27-19-9-10-20(27)12-18(26)11-19/h1-8,18-20H,9-13,26H2.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one has a molecular weight of 404.89 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one is sourced from PubChem (CID 135176218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).