6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one

C27H25F3N4O4S — CID 51002538

IUPAC6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H25F3N4O4S/c1-39(36,37)34-10-8-33(9-11-34)12-13-38-21-6-7-22-23(14-21)26(35)25(19-15-31-17-32-16-19)24(22)18-2-4-20(5-3-18)27(28,29)30/h2-7,14-17H,8-13H2,1H3
InChIKeyIBAHAGVZXHVHOI-UHFFFAOYSA-N
MW558.58 g/mol
LogP3.61
Rot. Bonds7

About 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one

6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one (PubChem CID 51002538) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one.

Molecular Properties

Compound Name6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
PubChem CID51002538
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H25F3N4O4S/c1-39(36,37)34-10-8-33(9-11-34)12-13-38-21-6-7-22-23(14-21)26(35)25(19-15-31-17-32-16-19)24(22)18-2-4-20(5-3-18)27(28,29)30/h2-7,14-17H,8-13H2,1H3
InChIKeyIBAHAGVZXHVHOI-UHFFFAOYSA-N
XLogP3.61
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The IUPAC name of 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one (CID 51002538) is 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one.
What is the SMILES notation for 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The canonical SMILES for 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The InChIKey is IBAHAGVZXHVHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-39(36,37)34-10-8-33(9-11-34)12-13-38-21-6-7-22-23(14-21)26(35)25(19-15-31-17-32-16-19)24(22)18-2-4-20(5-3-18)27(28,29)30/h2-7,14-17H,8-13H2,1H3.
What are the key properties of 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one has a molecular weight of 558.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one is sourced from PubChem (CID 51002538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).