1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C24H22F3N5O2S — CID 58716677

IUPAC1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C24H22F3N5O2S/c1-16(33)31-12-14-32(15-13-31)22(34)18-2-6-19(7-3-18)29-23-28-11-10-21(30-23)17-4-8-20(9-5-17)35-24(25,26)27/h2-11H,12-15H2,1H3,(H,28,29,30)
InChIKeyDPYNHFDOVDYDBV-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.80
Rot. Bonds5

About 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58716677) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58716677
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C24H22F3N5O2S/c1-16(33)31-12-14-32(15-13-31)22(34)18-2-6-19(7-3-18)29-23-28-11-10-21(30-23)17-4-8-20(9-5-17)35-24(25,26)27/h2-11H,12-15H2,1H3,(H,28,29,30)
InChIKeyDPYNHFDOVDYDBV-UHFFFAOYSA-N
XLogP4.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58716677) is 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is DPYNHFDOVDYDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-16(33)31-12-14-32(15-13-31)22(34)18-2-6-19(7-3-18)29-23-28-11-10-21(30-23)17-4-8-20(9-5-17)35-24(25,26)27/h2-11H,12-15H2,1H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 501.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58716677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).