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

C29H34F2N2O3 — CID 159204984

IUPACN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CC(COCc5ccccc5)C4)C[C@@H]23)c1
InChIInChI=1S/C29H34F2N2O3/c1-29(30,31)21-8-5-9-22(14-21)32-27(35)11-10-26(34)28-24-15-33(16-25(24)28)23-12-20(13-23)18-36-17-19-6-3-2-4-7-19/h2-9,14,20,23-25,28H,10-13,15-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?
InChIKeyPUXMHXXWZHXMQW-ISUCGVGJSA-N
MW496.60 g/mol
LogP5.26
Rot. Bonds11

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

N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide (PubChem CID 159204984) has the molecular formula C29H34F2N2O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
PubChem CID159204984
Molecular FormulaC29H34F2N2O3
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide
SMILESCC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CC(COCc5ccccc5)C4)C[C@@H]23)c1
InChIInChI=1S/C29H34F2N2O3/c1-29(30,31)21-8-5-9-22(14-21)32-27(35)11-10-26(34)28-24-15-33(16-25(24)28)23-12-20(13-23)18-36-17-19-6-3-2-4-7-19/h2-9,14,20,23-25,28H,10-13,15-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?
InChIKeyPUXMHXXWZHXMQW-ISUCGVGJSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide with MolForge

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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
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
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
4-amino-N-[3-(cyclopropylmethoxymethyl)phenyl]pentanamide
CID 120561459
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
3-(3-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
2-cyano-N-[3-(1,1-difluoroethyl)phenyl]acetamide
CID 126785808
benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate
CID 162591151
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The IUPAC name of 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) is N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide is CC(F)(F)c1cccc(NC(=O)CCC(=O)C2[C@H]3CN(C4CC(COCc5ccccc5)C4)C[C@@H]23)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
The InChIKey is PUXMHXXWZHXMQW-ISUCGVGJSA-N. The full InChI is InChI=1S/C29H34F2N2O3/c1-29(30,31)21-8-5-9-22(14-21)32-27(35)11-10-26(34)28-24-15-33(16-25(24)28)23-12-20(13-23)18-36-17-19-6-3-2-4-7-19/h2-9,14,20,23-25,28H,10-13,15-18H2,1H3,(H,32,35)/t20?,23?,24-,25+,28?.
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide?
N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide has a molecular weight of 496.60 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-4-oxo-4-[(1R,5S)-3-[3-(phenylmethoxymethyl)cyclobutyl]-3-azabicyclo[3.1.0]hexan-6-yl]butanamide is sourced from PubChem (CID 159204984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).