N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide

C25H32F4N2O3 — CID 176577998

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide (PubChem CID 176577998) has the molecular formula C25H32F4N2O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
• PubChem CID: 176577998
• Molecular Formula: C25H32F4N2O3
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.23
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(F)(F)F)C2)c1F)C1CCCCC1
• InChI: InChI=1S/C25H32F4N2O3/c1-15(2)22(32)21(16-8-4-3-5-9-16)30-23(33)19-12-6-11-18(20(19)26)17-10-7-13-31(14-17)24(34)25(27,28)29/h6,11-12,15-17,21H,3-5,7-10,13-14H2,1-2H3,(H,30,33)/t17?,21-/m1/s1
• InChIKey: ALSUMTFDAHGCJJ-FBLFFUNLSA-N
• XLogP: 5.00
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide (CID 176577998) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)C(F)(F)F)C2)c1F)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide?

The InChIKey is ALSUMTFDAHGCJJ-FBLFFUNLSA-N. The full InChI is InChI=1S/C25H32F4N2O3/c1-15(2)22(32)21(16-8-4-3-5-9-16)30-23(33)19-12-6-11-18(20(19)26)17-10-7-13-31(14-17)24(34)25(27,28)29/h6,11-12,15-17,21H,3-5,7-10,13-14H2,1-2H3,(H,30,33)/t17?,21-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide has a molecular weight of 484.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-3-[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 176577998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).