N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide

C23H22ClF5N4O2 — CID 155294980

About N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide (PubChem CID 155294980) has the molecular formula C23H22ClF5N4O2 and a molecular weight of 516.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide
• PubChem CID: 155294980
• Molecular Formula: C23H22ClF5N4O2
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide
• SMILES: O=C1CC(CN2CCC(F)(F)C2)N(C(=O)Nc2ccc(F)c(Cl)c2)CN1Cc1ccc(F)cc1F
• InChI: InChI=1S/C23H22ClF5N4O2/c24-18-8-16(3-4-19(18)26)30-22(35)33-13-32(10-14-1-2-15(25)7-20(14)27)21(34)9-17(33)11-31-6-5-23(28,29)12-31/h1-4,7-8,17H,5-6,9-13H2,(H,30,35)
• InChIKey: YBMDSQUOKOPFHF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide (CID 155294980) is N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide is O=C1CC(CN2CCC(F)(F)C2)N(C(=O)Nc2ccc(F)c(Cl)c2)CN1Cc1ccc(F)cc1F.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide?

The InChIKey is YBMDSQUOKOPFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF5N4O2/c24-18-8-16(3-4-19(18)26)30-22(35)33-13-32(10-14-1-2-15(25)7-20(14)27)21(34)9-17(33)11-31-6-5-23(28,29)12-31/h1-4,7-8,17H,5-6,9-13H2,(H,30,35).

What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide?

N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 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]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide is sourced from PubChem (CID 155294980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).