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

C31H27F4N3O2S — CID 123165236

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide (PubChem CID 123165236) has the molecular formula C31H27F4N3O2S and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
• PubChem CID: 123165236
• Molecular Formula: C31H27F4N3O2S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.18
• IUPAC Name: 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
• SMILES: NC(=O)C(CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)n1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
• InChI: InChI=1S/C31H27F4N3O2S/c32-24-15-6-20(7-16-24)18-41-30-37-29(40)25-2-1-3-26(25)38(30)27(28(36)39)17-8-19-4-9-21(10-5-19)22-11-13-23(14-12-22)31(33,34)35/h4-7,9-16,27H,1-3,8,17-18H2,(H2,36,39)
• InChIKey: LDKACJMJARDTMF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 77.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide (CID 123165236) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide.

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

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

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

The InChIKey is LDKACJMJARDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N3O2S/c32-24-15-6-20(7-16-24)18-41-30-37-29(40)25-2-1-3-26(25)38(30)27(28(36)39)17-8-19-4-9-21(10-5-19)22-11-13-23(14-12-22)31(33,34)35/h4-7,9-16,27H,1-3,8,17-18H2,(H2,36,39).

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide has a molecular weight of 581.64 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide is sourced from PubChem (CID 123165236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).