N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen

C30H41F2N3O3 — CID 176579424

About N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen (PubChem CID 176579424) has the molecular formula C30H41F2N3O3 and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen
• PubChem CID: 176579424
• Molecular Formula: C30H41F2N3O3
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.31
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen
• SMILES: CC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1.[H][H].[H][H]
• InChI: InChI=1S/C30H37F2N3O3.2H2/c1-20(36)29(21-7-3-2-4-8-21)34-30(38)23-10-5-9-22(15-23)25-11-6-14-35(19-25)28(37)18-33-17-24-12-13-26(31)16-27(24)32;;/h5,9-10,12-13,15-16,21,25,29,33H,2-4,6-8,11,14,17-19H2,1H3,(H,34,38);2*1H/t25?,29-;;/m0../s1
• InChIKey: PCURKJMLOFMRBW-JQVROQAISA-N
• XLogP: 5.22
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen (CID 176579424) is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen is CC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1.[H][H].[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

The InChIKey is PCURKJMLOFMRBW-JQVROQAISA-N. The full InChI is InChI=1S/C30H37F2N3O3.2H2/c1-20(36)29(21-7-3-2-4-8-21)34-30(38)23-10-5-9-22(15-23)25-11-6-14-35(19-25)28(37)18-33-17-24-12-13-26(31)16-27(24)32;;/h5,9-10,12-13,15-16,21,25,29,33H,2-4,6-8,11,14,17-19H2,1H3,(H,34,38);2*1H/t25?,29-;;/m0../s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen?

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen has a molecular weight of 529.67 g/mol, XLogP of 5.22, 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-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen is sourced from PubChem (CID 176579424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).