piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone

C27H31F3N4OS — CID 137440810

IUPACpiperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
SMILESO=C(c1ccc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCNCC1
InChIInChI=1S/C27H31F3N4OS/c28-27(29,30)21-7-10-23-24(19-21)33-13-11-25(23)36-18-4-2-1-3-12-32-22-8-5-20(6-9-22)26(35)34-16-14-31-15-17-34/h5-11,13,19,31-32H,1-4,12,14-18H2
InChIKeyNOONIXGPUVNKTO-UHFFFAOYSA-N
MW516.63 g/mol
LogP6.06
Rot. Bonds10

About piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone

piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone (PubChem CID 137440810) has the molecular formula C27H31F3N4OS and a molecular weight of 516.63 g/mol. Its IUPAC name is piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
PubChem CID137440810
Molecular FormulaC27H31F3N4OS
Molecular Weight516.63 g/mol
Exact Mass516.22
IUPAC Namepiperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone
SMILESO=C(c1ccc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCNCC1
InChIInChI=1S/C27H31F3N4OS/c28-27(29,30)21-7-10-23-24(19-21)33-13-11-25(23)36-18-4-2-1-3-12-32-22-8-5-20(6-9-22)26(35)34-16-14-31-15-17-34/h5-11,13,19,31-32H,1-4,12,14-18H2
InChIKeyNOONIXGPUVNKTO-UHFFFAOYSA-N
XLogP6.06
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone?
The IUPAC name of piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone (CID 137440810) is piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone.
What is the SMILES notation for piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone?
The canonical SMILES for piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone is O=C(c1ccc(NCCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone?
The InChIKey is NOONIXGPUVNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4OS/c28-27(29,30)21-7-10-23-24(19-21)33-13-11-25(23)36-18-4-2-1-3-12-32-22-8-5-20(6-9-22)26(35)34-16-14-31-15-17-34/h5-11,13,19,31-32H,1-4,12,14-18H2.
What are the key properties of piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone?
piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone has a molecular weight of 516.63 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[4-[6-[7-(trifluoromethyl)quinolin-4-yl]sulfanylhexylamino]phenyl]methanone is sourced from PubChem (CID 137440810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).