N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide

C21H18ClF3N4O3 — CID 155294940

About N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide (PubChem CID 155294940) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide
• PubChem CID: 155294940
• Molecular Formula: C21H18ClF3N4O3
• Molecular Weight: 466.85 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide
• SMILES: C=CC(=O)NC1CN(C(=O)Nc2ccc(F)c(Cl)c2)CN(Cc2ccc(F)cc2F)C1=O
• InChI: InChI=1S/C21H18ClF3N4O3/c1-2-19(30)27-18-10-29(21(32)26-14-5-6-16(24)15(22)8-14)11-28(20(18)31)9-12-3-4-13(23)7-17(12)25/h2-8,18H,1,9-11H2,(H,26,32)(H,27,30)
• InChIKey: UMGZGOCJSGKCEP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide (CID 155294940) is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide is C=CC(=O)NC1CN(C(=O)Nc2ccc(F)c(Cl)c2)CN(Cc2ccc(F)cc2F)C1=O.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide?

The InChIKey is UMGZGOCJSGKCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c1-2-19(30)27-18-10-29(21(32)26-14-5-6-16(24)15(22)8-14)11-28(20(18)31)9-12-3-4-13(23)7-17(12)25/h2-8,18H,1,9-11H2,(H,26,32)(H,27,30).

What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide?

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide has a molecular weight of 466.85 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-4-oxo-5-(prop-2-enoylamino)-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 155294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).