2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one

C35H32F4N6O2S — CID 70137445

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C35H32F4N6O2S/c1-42-20-25(19-40-42)18-28-21-45(34(41-33(28)47)48-23-24-2-10-30(36)11-3-24)22-32(46)44-16-14-43(15-17-44)31-12-6-27(7-13-31)26-4-8-29(9-5-26)35(37,38)39/h2-13,19-21H,14-18,22-23H2,1H3
InChIKeyMSPULUKYIZAOQE-UHFFFAOYSA-N
MW676.74 g/mol
LogP6.03
Rot. Bonds9

About 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one (PubChem CID 70137445) has the molecular formula C35H32F4N6O2S and a molecular weight of 676.74 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one
PubChem CID70137445
Molecular FormulaC35H32F4N6O2S
Molecular Weight676.74 g/mol
Exact Mass676.22
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C35H32F4N6O2S/c1-42-20-25(19-40-42)18-28-21-45(34(41-33(28)47)48-23-24-2-10-30(36)11-3-24)22-32(46)44-16-14-43(15-17-44)31-12-6-27(7-13-31)26-4-8-29(9-5-26)35(37,38)39/h2-13,19-21H,14-18,22-23H2,1H3
InChIKeyMSPULUKYIZAOQE-UHFFFAOYSA-N
XLogP6.03
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one (CID 70137445) is 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one is Cn1cc(Cc2cn(CC(=O)N3CCN(c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one?
The InChIKey is MSPULUKYIZAOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4N6O2S/c1-42-20-25(19-40-42)18-28-21-45(34(41-33(28)47)48-23-24-2-10-30(36)11-3-24)22-32(46)44-16-14-43(15-17-44)31-12-6-27(7-13-31)26-4-8-29(9-5-26)35(37,38)39/h2-13,19-21H,14-18,22-23H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one has a molecular weight of 676.74 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 70137445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).