N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine

C26H22F4N4O2S — CID 21314810

IUPACN-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H22F4N4O2S/c27-19-2-6-21(7-3-19)33-13-15-34(16-14-33)37(35,36)22-8-4-20(5-9-22)32-24-11-12-31-25-17-18(26(28,29)30)1-10-23(24)25/h1-12,17H,13-16H2,(H,31,32)
InChIKeyZXACUCTYYYVOAO-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.65
Rot. Bonds5

About N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine

N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 21314810) has the molecular formula C26H22F4N4O2S and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
PubChem CID21314810
Molecular FormulaC26H22F4N4O2S
Molecular Weight530.55 g/mol
Exact Mass530.14
IUPAC NameN-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H22F4N4O2S/c27-19-2-6-21(7-3-19)33-13-15-34(16-14-33)37(35,36)22-8-4-20(5-9-22)32-24-11-12-31-25-17-18(26(28,29)30)1-10-23(24)25/h1-12,17H,13-16H2,(H,31,32)
InChIKeyZXACUCTYYYVOAO-UHFFFAOYSA-N
XLogP5.65
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine (CID 21314810) is N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine is O=S(=O)(c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is ZXACUCTYYYVOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O2S/c27-19-2-6-21(7-3-19)33-13-15-34(16-14-33)37(35,36)22-8-4-20(5-9-22)32-24-11-12-31-25-17-18(26(28,29)30)1-10-23(24)25/h1-12,17H,13-16H2,(H,31,32).
What are the key properties of N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine?
N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 530.55 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 21314810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).