N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C36H36F6N4O2S — CID 10146745

About N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10146745) has the molecular formula C36H36F6N4O2S and a molecular weight of 702.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 10146745
• Molecular Formula: C36H36F6N4O2S
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)c(F)c2F)nc(=O)c2c1CCC2
• InChI: InChI=1S/C36H36F6N4O2S/c1-3-44(4-2)18-19-45(20-23-8-10-24(11-9-23)25-12-15-27(16-13-25)36(40,41)42)31(47)21-46-30-7-5-6-28(30)34(48)43-35(46)49-22-26-14-17-29(37)33(39)32(26)38/h8-17H,3-7,18-22H2,1-2H3
• InChIKey: MTNPUVGXBBZYMR-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10146745) is N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)c(F)c2F)nc(=O)c2c1CCC2.

What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is MTNPUVGXBBZYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O2S/c1-3-44(4-2)18-19-45(20-23-8-10-24(11-9-23)25-12-15-27(16-13-25)36(40,41)42)31(47)21-46-30-7-5-6-28(30)34(48)43-35(46)49-22-26-14-17-29(37)33(39)32(26)38/h8-17H,3-7,18-22H2,1-2H3.

What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 702.77 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-[4-oxo-2-[(2,3,4-trifluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10146745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).