methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate

C29H31F2N5O5 — CID 91576771

About methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate

methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 91576771) has the molecular formula C29H31F2N5O5 and a molecular weight of 567.59 g/mol. Its IUPAC name is methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate
• PubChem CID: 91576771
• Molecular Formula: C29H31F2N5O5
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.23
• IUPAC Name: methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate
• SMILES: COC(=O)C1C(C=O)NC(=O)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
• InChI: InChI=1S/C29H31F2N5O5/c1-41-26(38)24-23(16-37)35-28(40)36(25(24)18-7-8-21(30)22(31)15-18)27(39)34-14-13-33-20-9-11-29(17-32,12-10-20)19-5-3-2-4-6-19/h2-8,15-16,20,23-25,33H,9-14H2,1H3,(H,34,39)(H,35,40)
• InChIKey: SQYXQMWGLXDHEM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate?

The IUPAC name of methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate (CID 91576771) is methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate.

What is the SMILES notation for methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate?

The canonical SMILES for methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate is COC(=O)C1C(C=O)NC(=O)N(C(=O)NCCNC2CCC(C#N)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1.

What is the InChIKey of methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate?

The InChIKey is SQYXQMWGLXDHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5/c1-41-26(38)24-23(16-37)35-28(40)36(25(24)18-7-8-21(30)22(31)15-18)27(39)34-14-13-33-20-9-11-29(17-32,12-10-20)19-5-3-2-4-6-19/h2-8,15-16,20,23-25,33H,9-14H2,1H3,(H,34,39)(H,35,40).

What are the key properties of methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate?

methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 567.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[(4-cyano-4-phenylcyclohexyl)amino]ethylcarbamoyl]-6-(3,4-difluorophenyl)-4-formyl-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 91576771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).