N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane

C28H41FN2O3 — CID 176577039

IUPACN-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane
SMILESC=C(CC)C(=O)N1CCC(c2cccc(C(=O)NC(C(C)=O)C3CCCCC3)c2F)CC1.CC
InChIInChI=1S/C26H35FN2O3.C2H6/c1-4-17(2)26(32)29-15-13-19(14-16-29)21-11-8-12-22(23(21)27)25(31)28-24(18(3)30)20-9-6-5-7-10-20;1-2/h8,11-12,19-20,24H,2,4-7,9-10,13-16H2,1,3H3,(H,28,31);1-2H3
InChIKeyRUSMEPRYCNQJAQ-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.79
Rot. Bonds7

About N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane

N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane (PubChem CID 176577039) has the molecular formula C28H41FN2O3 and a molecular weight of 472.65 g/mol. Its IUPAC name is N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane.

Molecular Properties

Compound NameN-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane
PubChem CID176577039
Molecular FormulaC28H41FN2O3
Molecular Weight472.65 g/mol
Exact Mass472.31
IUPAC NameN-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane
SMILESC=C(CC)C(=O)N1CCC(c2cccc(C(=O)NC(C(C)=O)C3CCCCC3)c2F)CC1.CC
InChIInChI=1S/C26H35FN2O3.C2H6/c1-4-17(2)26(32)29-15-13-19(14-16-29)21-11-8-12-22(23(21)27)25(31)28-24(18(3)30)20-9-6-5-7-10-20;1-2/h8,11-12,19-20,24H,2,4-7,9-10,13-16H2,1,3H3,(H,28,31);1-2H3
InChIKeyRUSMEPRYCNQJAQ-UHFFFAOYSA-N
XLogP5.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-fluorobenzamide
CID 176576220
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzamide
CID 176577503
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
CID 176575708
N-(1-cyclohexyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzamide
CID 176579164
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-cyclopropyl-2-fluorobenzamide
CID 176577705
N-(1-cyclohexyl-2-oxobutyl)-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
CID 176579942
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
CID 176579565
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-(2,2-dimethylpropanoyl)piperidin-3-yl]-2-fluorobenzamide
CID 176579606
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-[(1R)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]-2-fluorobenzamide
CID 176577186
3-[(3S)-1-(bicyclo[2.1.1]hexane-1-carbonyl)piperidin-3-yl]-N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluorobenzamide
CID 176576145

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane?
The IUPAC name of N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane (CID 176577039) is N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane.
What is the SMILES notation for N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane?
The canonical SMILES for N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane is C=C(CC)C(=O)N1CCC(c2cccc(C(=O)NC(C(C)=O)C3CCCCC3)c2F)CC1.CC.
What is the InChIKey of N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane?
The InChIKey is RUSMEPRYCNQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3.C2H6/c1-4-17(2)26(32)29-15-13-19(14-16-29)21-11-8-12-22(23(21)27)25(31)28-24(18(3)30)20-9-6-5-7-10-20;1-2/h8,11-12,19-20,24H,2,4-7,9-10,13-16H2,1,3H3,(H,28,31);1-2H3.
What are the key properties of N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane?
N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane has a molecular weight of 472.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2-oxopropyl)-2-fluoro-3-[1-(2-methylidenebutanoyl)piperidin-4-yl]benzamide;ethane is sourced from PubChem (CID 176577039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).