[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C28H24F4N4OS — CID 134545226

IUPAC[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cc(F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F4N4OS/c29-22-8-11-24(28(30,31)32)21(17-22)18-35-13-15-36(16-14-35)27(37)20-6-9-23(10-7-20)34-38-25-5-1-3-19-4-2-12-33-26(19)25/h1-12,17,34H,13-16,18H2
InChIKeyLGKQJEQVCQQCHQ-UHFFFAOYSA-N
MW540.59 g/mol
LogP6.47
Rot. Bonds6

About [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 134545226) has the molecular formula C28H24F4N4OS and a molecular weight of 540.59 g/mol. Its IUPAC name is [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID134545226
Molecular FormulaC28H24F4N4OS
Molecular Weight540.59 g/mol
Exact Mass540.16
IUPAC Name[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cc(F)ccc2C(F)(F)F)CC1
InChIInChI=1S/C28H24F4N4OS/c29-22-8-11-24(28(30,31)32)21(17-22)18-35-13-15-36(16-14-35)27(37)20-6-9-23(10-7-20)34-38-25-5-1-3-19-4-2-12-33-26(19)25/h1-12,17,34H,13-16,18H2
InChIKeyLGKQJEQVCQQCHQ-UHFFFAOYSA-N
XLogP6.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
[4-(pyridine-4-carbonyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545155
[4-[(2-tert-butylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321595
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630
piperazin-1-yl-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042953
[4-(3,3-difluoropropyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582732
[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 33216209
[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582870
(3,4-difluorophenyl)-[4-[2-methoxy-4-(quinolin-8-ylsulfanylamino)benzoyl]piperazin-1-yl]methanone
CID 129042741
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 134545226) is [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)cc1)N1CCN(Cc2cc(F)ccc2C(F)(F)F)CC1.
What is the InChIKey of [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is LGKQJEQVCQQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4OS/c29-22-8-11-24(28(30,31)32)21(17-22)18-35-13-15-36(16-14-35)27(37)20-6-9-23(10-7-20)34-38-25-5-1-3-19-4-2-12-33-26(19)25/h1-12,17,34H,13-16,18H2.
What are the key properties of [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 540.59 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 134545226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).