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

C29H34F2N2O2 — CID 161129365

IUPACN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCC(c5ccccc5)C4)C[C@@H]23)c1
InChIInChI=1S/C29H34F2N2O2/c1-29(30,31)21-10-6-11-22(16-21)32-27(35)14-13-26(34)28-24-17-33(18-25(24)28)23-12-5-9-20(15-23)19-7-3-2-4-8-19/h2-4,6-8,10-11,16,20,23-25,28H,5,9,12-15,17-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?
InChIKeyRUMQOFIXBDOFDC-ISUCGVGJSA-N
MW480.60 g/mol
LogP5.99
Rot. Bonds8

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

N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide (PubChem CID 161129365) has the molecular formula C29H34F2N2O2 and a molecular weight of 480.60 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
PubChem CID161129365
Molecular FormulaC29H34F2N2O2
Molecular Weight480.60 g/mol
Exact Mass480.26
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCC(c5ccccc5)C4)C[C@@H]23)c1
InChIInChI=1S/C29H34F2N2O2/c1-29(30,31)21-10-6-11-22(16-21)32-27(35)14-13-26(34)28-24-17-33(18-25(24)28)23-12-5-9-20(15-23)19-7-3-2-4-8-19/h2-4,6-8,10-11,16,20,23-25,28H,5,9,12-15,17-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?
InChIKeyRUMQOFIXBDOFDC-ISUCGVGJSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,5R)-3-cycloheptyl-3-azabicyclo[3.1.0]hexan-6-yl]-N-[3-(1,1-difluoroethyl)phenyl]-4-oxobutanamide
CID 159067134
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
N-[3-(1,1-difluoroethyl)phenyl]-2-hydroxyacetamide
CID 126784306
(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550692
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
3-[(2R,5S)-5-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]oxolan-2-yl]propanoic acid
CID 138056835
N-[3-(1,1-difluoroethyl)phenyl]-4-[(1R,5S)-3-[4-(1-methylimidazol-2-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxobutanamide;bis(N-[3-(1,1-difluoroethyl)phenyl]-4-[(1R,5S)-3-[4-(1-methylpyrazol-4-yl)cyclohexyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-oxobutanamide);(1S,5R)-N-[3-[3-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-3-(4-thiophen-3-ylcyclohexyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(4-pyrimidin-5-ylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide;N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(4-thiophen-2-ylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide;bis([3-[3-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-[(1R,5S)-3-(4-thiophen-3-ylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone)
CID 159781014
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
4-phenyl-1-[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butan-1-one
CID 159040050

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The IUPAC name of 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) is N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide is CC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CCCC(c5ccccc5)C4)C[C@@H]23)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The InChIKey is RUMQOFIXBDOFDC-ISUCGVGJSA-N. The full InChI is InChI=1S/C29H34F2N2O2/c1-29(30,31)21-10-6-11-22(16-21)32-27(35)14-13-26(34)28-24-17-33(18-25(24)28)23-12-5-9-20(15-23)19-7-3-2-4-8-19/h2-4,6-8,10-11,16,20,23-25,28H,5,9,12-15,17-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?.
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide has a molecular weight of 480.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1S,5R)-3-(3-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]butanamide is sourced from PubChem (CID 161129365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).