3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol

C23H22F3N5O3S — CID 16662844

IUPAC3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-19(35(33,34)31-10-8-27-9-11-31)6-7-21(20)30-22-28-14-17(15-29-22)5-4-16-2-1-3-18(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30)/b5-4+
InChIKeyIVTUEBILQHWFOW-SNAWJCMRSA-N
MW505.52 g/mol
LogP3.71
Rot. Bonds6

About 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol

3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol (PubChem CID 16662844) has the molecular formula C23H22F3N5O3S and a molecular weight of 505.52 g/mol. Its IUPAC name is 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
PubChem CID16662844
Molecular FormulaC23H22F3N5O3S
Molecular Weight505.52 g/mol
Exact Mass505.14
IUPAC Name3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)c(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-19(35(33,34)31-10-8-27-9-11-31)6-7-21(20)30-22-28-14-17(15-29-22)5-4-16-2-1-3-18(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30)/b5-4+
InChIKeyIVTUEBILQHWFOW-SNAWJCMRSA-N
XLogP3.71
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The IUPAC name of 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol (CID 16662844) is 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol.
What is the SMILES notation for 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The canonical SMILES for 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)c(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
The InChIKey is IVTUEBILQHWFOW-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H22F3N5O3S/c24-23(25,26)20-13-19(35(33,34)31-10-8-27-9-11-31)6-7-21(20)30-22-28-14-17(15-29-22)5-4-16-2-1-3-18(32)12-16/h1-7,12-15,27,32H,8-11H2,(H,28,29,30)/b5-4+.
What are the key properties of 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol?
3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol has a molecular weight of 505.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol is sourced from PubChem (CID 16662844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).