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

C37H38F4N4O2S — CID 10146548

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

N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 10146548) has the molecular formula C37H38F4N4O2S and a molecular weight of 678.80 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 10146548
• Molecular Formula: C37H38F4N4O2S
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.27
• IUPAC Name: N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)CC1
• InChI: InChI=1S/C37H38F4N4O2S/c1-2-43-20-18-31(19-21-43)44(22-25-6-10-27(11-7-25)28-12-14-29(15-13-28)37(39,40)41)34(46)23-45-33-5-3-4-32(33)35(47)42-36(45)48-24-26-8-16-30(38)17-9-26/h6-17,31H,2-5,18-24H2,1H3
• InChIKey: HSRCVDGUVOAWLD-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 10146548) is N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)CC1.

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

The InChIKey is HSRCVDGUVOAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N4O2S/c1-2-43-20-18-31(19-21-43)44(22-25-6-10-27(11-7-25)28-12-14-29(15-13-28)37(39,40)41)34(46)23-45-33-5-3-4-32(33)35(47)42-36(45)48-24-26-8-16-30(38)17-9-26/h6-17,31H,2-5,18-24H2,1H3.

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

N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 678.80 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethylpiperidin-4-yl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10146548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).