4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one

C22H20ClF3N4OS — CID 135762506

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1
InChIInChI=1S/C22H20ClF3N4OS/c23-16-4-6-19(7-5-16)32-14-17-13-20(31)28-21(27-17)30-10-8-29(9-11-30)18-3-1-2-15(12-18)22(24,25)26/h1-7,12-13H,8-11,14H2,(H,27,28,31)
InChIKeyOUWXDHUZGPDICR-UHFFFAOYSA-N
MW480.94 g/mol
LogP5.06
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135762506) has the molecular formula C22H20ClF3N4OS and a molecular weight of 480.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135762506
Molecular FormulaC22H20ClF3N4OS
Molecular Weight480.94 g/mol
Exact Mass480.10
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1
InChIInChI=1S/C22H20ClF3N4OS/c23-16-4-6-19(7-5-16)32-14-17-13-20(31)28-21(27-17)30-10-8-29(9-11-30)18-3-1-2-15(12-18)22(24,25)26/h1-7,12-13H,8-11,14H2,(H,27,28,31)
InChIKeyOUWXDHUZGPDICR-UHFFFAOYSA-N
XLogP5.06
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 135762506) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one is O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is OUWXDHUZGPDICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS/c23-16-4-6-19(7-5-16)32-14-17-13-20(31)28-21(27-17)30-10-8-29(9-11-30)18-3-1-2-15(12-18)22(24,25)26/h1-7,12-13H,8-11,14H2,(H,27,28,31).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 480.94 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135762506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).