2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

C25H22ClF3N4O2S — CID 67775917

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(SCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H22ClF3N4O2S/c1-32-15-18(11-17-13-30-33(2)14-17)23(34)31-24(32)36-10-9-16-3-5-19(6-4-16)35-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3
InChIKeyPHFWGPLLTUTAOM-UHFFFAOYSA-N
MW534.99 g/mol
LogP5.90
Rot. Bonds8

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 67775917) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID67775917
Molecular FormulaC25H22ClF3N4O2S
Molecular Weight534.99 g/mol
Exact Mass534.11
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(SCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H22ClF3N4O2S/c1-32-15-18(11-17-13-30-33(2)14-17)23(34)31-24(32)36-10-9-16-3-5-19(6-4-16)35-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3
InChIKeyPHFWGPLLTUTAOM-UHFFFAOYSA-N
XLogP5.90
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 67775917) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is Cn1cc(Cc2cn(C)c(SCCc3ccc(Oc4ccc(Cl)c(C(F)(F)F)c4)cc3)nc2=O)cn1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is PHFWGPLLTUTAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c1-32-15-18(11-17-13-30-33(2)14-17)23(34)31-24(32)36-10-9-16-3-5-19(6-4-16)35-20-7-8-22(26)21(12-20)25(27,28)29/h3-8,12-15H,9-11H2,1-2H3.
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 534.99 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 67775917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).