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

C38H42F4N4O2S — CID 123735368

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

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide (PubChem CID 123735368) has the molecular formula C38H42F4N4O2S and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
• PubChem CID: 123735368
• Molecular Formula: C38H42F4N4O2S
• Molecular Weight: 694.84 g/mol
• Exact Mass: 694.30
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
• SMILES: CCN(CC)CCN(C)C(=O)C(CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)n1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
• InChI: InChI=1S/C38H42F4N4O2S/c1-4-45(5-2)24-23-44(3)36(48)34(22-13-26-9-14-28(15-10-26)29-16-18-30(19-17-29)38(40,41)42)46-33-8-6-7-32(33)35(47)43-37(46)49-25-27-11-20-31(39)21-12-27/h9-12,14-21,34H,4-8,13,22-25H2,1-3H3
• InChIKey: ZJVVMDLBWKKOHV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.84
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide (CID 123735368) is N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide is CCN(CC)CCN(C)C(=O)C(CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)n1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.

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

The InChIKey is ZJVVMDLBWKKOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N4O2S/c1-4-45(5-2)24-23-44(3)36(48)34(22-13-26-9-14-28(15-10-26)29-16-18-30(19-17-29)38(40,41)42)46-33-8-6-7-32(33)35(47)43-37(46)49-25-27-11-20-31(39)21-12-27/h9-12,14-21,34H,4-8,13,22-25H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide has a molecular weight of 694.84 g/mol, XLogP of 7.82, 14 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-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide is sourced from PubChem (CID 123735368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).