N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane

About N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane

N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane (PubChem CID 176582211) has the molecular formula C31H47FN2O3 and a molecular weight of 514.73 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane.

Molecular Properties

Compound Name	N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane
PubChem CID	176582211
Molecular Formula	C31H47FN2O3
Molecular Weight	514.73 g/mol
Exact Mass	514.36
IUPAC Name	N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane
SMILES	CC(C)C(=O)C(NC(=O)c1cccc(C2CCC(C)(C)N(C=O)C2)c1F)C1CCCCC1.CC1(C)CC1
InChI	InChI=1S/C26H37FN2O3.C5H10/c1-17(2)24(31)23(18-9-6-5-7-10-18)28-25(32)21-12-8-11-20(22(21)27)19-13-14-26(3,4)29(15-19)16-30;1-5(2)3-4-5/h8,11-12,16-19,23H,5-7,9-10,13-15H2,1-4H3,(H,28,32);3-4H2,1-2H3
InChIKey	MBBOFUFANSOHFW-UHFFFAOYSA-N
XLogP	6.65
TPSA	66.48 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane?

The IUPAC name of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane (CID 176582211) is N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane.

What is the SMILES notation for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane?

The canonical SMILES for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane is CC(C)C(=O)C(NC(=O)c1cccc(C2CCC(C)(C)N(C=O)C2)c1F)C1CCCCC1.CC1(C)CC1.

What is the InChIKey of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane?

The InChIKey is MBBOFUFANSOHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2O3.C5H10/c1-17(2)24(31)23(18-9-6-5-7-10-18)28-25(32)21-12-8-11-20(22(21)27)19-13-14-26(3,4)29(15-19)16-30;1-5(2)3-4-5/h8,11-12,16-19,23H,5-7,9-10,13-15H2,1-4H3,(H,28,32);3-4H2,1-2H3.

What are the key properties of N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane?

N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane has a molecular weight of 514.73 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2-fluoro-3-(1-formyl-6,6-dimethylpiperidin-3-yl)benzamide;1,1-dimethylcyclopropane is sourced from PubChem (CID 176582211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).