propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

C26H39F2N5O4 — CID 87350040

About propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 87350040) has the molecular formula C26H39F2N5O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
• PubChem CID: 87350040
• Molecular Formula: C26H39F2N5O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.30
• IUPAC Name: propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
• SMILES: CCN(C(=O)Cc1cc(F)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)cc1F)N(C)C
• InChI: InChI=1S/C26H39F2N5O4/c1-6-33(30(4)5)25(34)16-19-15-23(28)24(17-22(19)27)31-11-7-20(8-12-31)29-37-21-9-13-32(14-10-21)26(35)36-18(2)3/h15,17-18,21H,6-14,16H2,1-5H3
• InChIKey: SNTGMRXLNNEGGH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 77.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate (CID 87350040) is propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is CCN(C(=O)Cc1cc(F)c(N2CCC(=NOC3CCN(C(=O)OC(C)C)CC3)CC2)cc1F)N(C)C.

What is the InChIKey of propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?

The InChIKey is SNTGMRXLNNEGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N5O4/c1-6-33(30(4)5)25(34)16-19-15-23(28)24(17-22(19)27)31-11-7-20(8-12-31)29-37-21-9-13-32(14-10-21)26(35)36-18(2)3/h15,17-18,21H,6-14,16H2,1-5H3.

What are the key properties of propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate?

propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[1-[4-[2-[dimethylamino(ethyl)amino]-2-oxoethyl]-2,5-difluorophenyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87350040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).