N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen

C27H42N2O3 — CID 176575848

About N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen (PubChem CID 176575848) has the molecular formula C27H42N2O3 and a molecular weight of 442.64 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen
• PubChem CID: 176575848
• Molecular Formula: C27H42N2O3
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.32
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen
• SMILES: CCCCC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)CC)C3CCCCC3)c2)C1.[H][H]
• InChI: InChI=1S/C27H40N2O3.H2/c1-3-5-16-25(31)29-17-10-15-23(19-29)21-13-9-14-22(18-21)27(32)28-26(24(30)4-2)20-11-7-6-8-12-20;/h9,13-14,18,20,23,26H,3-8,10-12,15-17,19H2,1-2H3,(H,28,32);1H/t23-,26-;/m1./s1
• InChIKey: ULYNUDQROCNLGT-MIPPOABVSA-N
• XLogP: 5.49
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen (CID 176575848) is N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen is CCCCC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C(=O)CC)C3CCCCC3)c2)C1.[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen?

The InChIKey is ULYNUDQROCNLGT-MIPPOABVSA-N. The full InChI is InChI=1S/C27H40N2O3.H2/c1-3-5-16-25(31)29-17-10-15-23(19-29)21-13-9-14-22(18-21)27(32)28-26(24(30)4-2)20-11-7-6-8-12-20;/h9,13-14,18,20,23,26H,3-8,10-12,15-17,19H2,1-2H3,(H,28,32);1H/t23-,26-;/m1./s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen?

N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen has a molecular weight of 442.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 176575848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).