N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide

C28H37F2N3O3 — CID 176580272

IUPACN-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide
SMILESC=C(C)C(=O)[C@H](NC(=O)c1cc(C2CCCN(C(=O)CNC3CC3)C2)c(F)cc1F)C1CCCCC1
InChIInChI=1S/C28H37F2N3O3/c1-17(2)27(35)26(18-7-4-3-5-8-18)32-28(36)22-13-21(23(29)14-24(22)30)19-9-6-12-33(16-19)25(34)15-31-20-10-11-20/h13-14,18-20,26,31H,1,3-12,15-16H2,2H3,(H,32,36)/t19?,26-/m1/s1
InChIKeyWCZXPBIEPIJPPT-COTLDPOVSA-N
MW501.62 g/mol
LogP4.25
Rot. Bonds9

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide (PubChem CID 176580272) has the molecular formula C28H37F2N3O3 and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide
PubChem CID176580272
Molecular FormulaC28H37F2N3O3
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC NameN-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide
SMILESC=C(C)C(=O)[C@H](NC(=O)c1cc(C2CCCN(C(=O)CNC3CC3)C2)c(F)cc1F)C1CCCCC1
InChIInChI=1S/C28H37F2N3O3/c1-17(2)27(35)26(18-7-4-3-5-8-18)32-28(36)22-13-21(23(29)14-24(22)30)19-9-6-12-33(16-19)25(34)15-31-20-10-11-20/h13-14,18-20,26,31H,1,3-12,15-16H2,2H3,(H,32,36)/t19?,26-/m1/s1
InChIKeyWCZXPBIEPIJPPT-COTLDPOVSA-N
XLogP4.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-4-fluorobenzamide
CID 176577887
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
CID 176579565
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide
CID 176581741
2-(cyclopropylamino)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 93300981
3-(1-acetylpiperidin-3-yl)-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
CID 176576364
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen
CID 176582396
N-(1-cyclohexyl-2-oxobutyl)-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
CID 176579942
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
CID 176575708
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176579424
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
CID 176577998
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide
CID 176579606
N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane
CID 176577039

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide (CID 176580272) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide is C=C(C)C(=O)[C@H](NC(=O)c1cc(C2CCCN(C(=O)CNC3CC3)C2)c(F)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide?
The InChIKey is WCZXPBIEPIJPPT-COTLDPOVSA-N. The full InChI is InChI=1S/C28H37F2N3O3/c1-17(2)27(35)26(18-7-4-3-5-8-18)32-28(36)22-13-21(23(29)14-24(22)30)19-9-6-12-33(16-19)25(34)15-31-20-10-11-20/h13-14,18-20,26,31H,1,3-12,15-16H2,2H3,(H,32,36)/t19?,26-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide?
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide has a molecular weight of 501.62 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobut-3-enyl]-5-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 176580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).