N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen

C29H48FN3O3 — CID 176579565

About N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen (PubChem CID 176579565) has the molecular formula C29H48FN3O3 and a molecular weight of 505.72 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
• PubChem CID: 176579565
• Molecular Formula: C29H48FN3O3
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.37
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen
• SMILES: CC.CCC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNC3CC3)C2)c1F)C1CCCCC1.[H][H].[H][H]
• InChI: InChI=1S/C27H38FN3O3.C2H6.2H2/c1-2-23(32)26(18-8-4-3-5-9-18)30-27(34)22-12-6-11-21(25(22)28)19-10-7-15-31(17-19)24(33)16-29-20-13-14-20;1-2;;/h6,11-12,18-20,26,29H,2-5,7-10,13-17H2,1H3,(H,30,34);1-2H3;2*1H/t19?,26-;;;/m1.../s1
• InChIKey: OXFYOBNVEFOXQF-QGEHUHTMSA-N
• XLogP: 5.46
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen (CID 176579565) is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen is CC.CCC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNC3CC3)C2)c1F)C1CCCCC1.[H][H].[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen?

The InChIKey is OXFYOBNVEFOXQF-QGEHUHTMSA-N. The full InChI is InChI=1S/C27H38FN3O3.C2H6.2H2/c1-2-23(32)26(18-8-4-3-5-9-18)30-27(34)22-12-6-11-21(25(22)28)19-10-7-15-31(17-19)24(33)16-29-20-13-14-20;1-2;;/h6,11-12,18-20,26,29H,2-5,7-10,13-17H2,1H3,(H,30,34);1-2H3;2*1H/t19?,26-;;;/m1.../s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen?

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen has a molecular weight of 505.72 g/mol, XLogP of 5.46, 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-2-oxobutyl]-3-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;molecular hydrogen is sourced from PubChem (CID 176579565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).