N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide

C30H38F2N4O3 — CID 176580206

About N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide

N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176580206) has the molecular formula C30H38F2N4O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176580206
• Molecular Formula: C30H38F2N4O3
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.29
• IUPAC Name: N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CNC(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1
• InChI: InChI=1S/C30H38F2N4O3/c1-33-30(39)28(20-7-3-2-4-8-20)35-29(38)22-10-5-9-21(15-22)24-11-6-14-36(19-24)27(37)18-34-17-23-12-13-25(31)16-26(23)32/h5,9-10,12-13,15-16,20,24,28,34H,2-4,6-8,11,14,17-19H2,1H3,(H,33,39)(H,35,38)
• InChIKey: SIRPIVCVFAOSMF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176580206) is N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

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

The canonical SMILES for N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CNC(=O)C(NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccc(F)cc3F)C2)c1)C1CCCCC1.

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

The InChIKey is SIRPIVCVFAOSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N4O3/c1-33-30(39)28(20-7-3-2-4-8-20)35-29(38)22-10-5-9-21(15-22)24-11-6-14-36(19-24)27(37)18-34-17-23-12-13-25(31)16-26(23)32/h5,9-10,12-13,15-16,20,24,28,34H,2-4,6-8,11,14,17-19H2,1H3,(H,33,39)(H,35,38).

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

N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 540.66 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176580206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).