N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide

C26H38FN3O3 — CID 176581741

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide (PubChem CID 176581741) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176581741
• Molecular Formula: C26H38FN3O3
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.29
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide
• SMILES: CNCC(=O)N1CCCC(c2ccc(F)c(C(=O)N[C@@H](C(=O)C(C)C)C3CCCCC3)c2)C1
• InChI: InChI=1S/C26H38FN3O3/c1-17(2)25(32)24(18-8-5-4-6-9-18)29-26(33)21-14-19(11-12-22(21)27)20-10-7-13-30(16-20)23(31)15-28-3/h11-12,14,17-18,20,24,28H,4-10,13,15-16H2,1-3H3,(H,29,33)/t20?,24-/m1/s1
• InChIKey: HFICMQFCRWFMDT-PIFIWZBESA-N
• XLogP: 3.65
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide (CID 176581741) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide is CNCC(=O)N1CCCC(c2ccc(F)c(C(=O)N[C@@H](C(=O)C(C)C)C3CCCCC3)c2)C1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide?

The InChIKey is HFICMQFCRWFMDT-PIFIWZBESA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-17(2)25(32)24(18-8-5-4-6-9-18)29-26(33)21-14-19(11-12-22(21)27)20-10-7-13-30(16-20)23(31)15-28-3/h11-12,14,17-18,20,24,28H,4-10,13,15-16H2,1-3H3,(H,29,33)/t20?,24-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide has a molecular weight of 459.61 g/mol, XLogP of 3.65, 8 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-oxobutyl]-2-fluoro-5-[1-[2-(methylamino)acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176581741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).