[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

C28H25F3N4O3S — CID 3062770

IUPAC[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1
InChIInChI=1S/C28H25F3N4O3S/c1-39(37,38)23-9-7-22(8-10-23)34-14-16-35(17-15-34)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)
InChIKeySJQGUIRFPZLYEX-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.36
Rot. Bonds5

About [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (PubChem CID 3062770) has the molecular formula C28H25F3N4O3S and a molecular weight of 554.59 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
PubChem CID3062770
Molecular FormulaC28H25F3N4O3S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1
InChIInChI=1S/C28H25F3N4O3S/c1-39(37,38)23-9-7-22(8-10-23)34-14-16-35(17-15-34)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)
InChIKeySJQGUIRFPZLYEX-UHFFFAOYSA-N
XLogP5.36
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone (CID 3062770) is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The canonical SMILES for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(Nc4ccnc5cc(C(F)(F)F)ccc45)cc3)CC2)cc1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
The InChIKey is SJQGUIRFPZLYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3S/c1-39(37,38)23-9-7-22(8-10-23)34-14-16-35(17-15-34)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33).
What are the key properties of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone?
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone has a molecular weight of 554.59 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone is sourced from PubChem (CID 3062770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).