4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide

C24H32F2N2O2 — CID 159067134

IUPAC4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCCCC4)C[C@@H]23)c1
InChIInChI=1S/C24H32F2N2O2/c1-24(25,26)16-7-6-8-17(13-16)27-22(30)12-11-21(29)23-19-14-28(15-20(19)23)18-9-4-2-3-5-10-18/h6-8,13,18-20,23H,2-5,9-12,14-15H2,1H3,(H,27,30)/t19-,20+,23?
InChIKeyIDVAIJSWSIHAGM-DETIRCLXSA-N
MW418.53 g/mol
LogP4.99
Rot. Bonds7

About 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide

4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide (PubChem CID 159067134) has the molecular formula C24H32F2N2O2 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
PubChem CID159067134
Molecular FormulaC24H32F2N2O2
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCCCC4)C[C@@H]23)c1
InChIInChI=1S/C24H32F2N2O2/c1-24(25,26)16-7-6-8-17(13-16)27-22(30)12-11-21(29)23-19-14-28(15-20(19)23)18-9-4-2-3-5-10-18/h6-8,13,18-20,23H,2-5,9-12,14-15H2,1H3,(H,27,30)/t19-,20+,23?
InChIKeyIDVAIJSWSIHAGM-DETIRCLXSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
CID 161129365
4-[(1R,5S)-3-[4-(3,5-dibromo-4-hydroxyphenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
CID 158048196
N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
CID 159204984
4-[(1S,5R)-3-[4-(4-cyanophenyl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
CID 158682644
(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550692
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
4-[(1S)-2,5-dioxocyclohexyl]-4-oxo-N-[3-(trifluoromethyl)phenyl]butanamide
CID 124632173
3-(1-cyclohexylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
CID 29022201

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide (CID 159067134) is 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide is CC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCCCC4)C[C@@H]23)c1.
What is the InChIKey of 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?
The InChIKey is IDVAIJSWSIHAGM-DETIRCLXSA-N. The full InChI is InChI=1S/C24H32F2N2O2/c1-24(25,26)16-7-6-8-17(13-16)27-22(30)12-11-21(29)23-19-14-28(15-20(19)23)18-9-4-2-3-5-10-18/h6-8,13,18-20,23H,2-5,9-12,14-15H2,1H3,(H,27,30)/t19-,20+,23?.
What are the key properties of 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide?
4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide has a molecular weight of 418.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 159067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).