N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

C28H26F4N4O3S — CID 170404277

IUPACN-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(C(O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1F)c1cccc2cccnc12
InChIInChI=1S/C28H26F4N4O3S/c29-23-17-21(8-11-24(23)34-40(38,39)25-5-1-3-20-4-2-12-33-26(20)25)27(37)36-15-13-35(14-16-36)18-19-6-9-22(10-7-19)28(30,31)32/h1-12,17,27,34,37H,13-16,18H2
InChIKeyIYLGFODPKAKXGC-UHFFFAOYSA-N
MW574.60 g/mol
LogP5.00
Rot. Bonds7

About N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170404277) has the molecular formula C28H26F4N4O3S and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID170404277
Molecular FormulaC28H26F4N4O3S
Molecular Weight574.60 g/mol
Exact Mass574.17
IUPAC NameN-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(C(O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1F)c1cccc2cccnc12
InChIInChI=1S/C28H26F4N4O3S/c29-23-17-21(8-11-24(23)34-40(38,39)25-5-1-3-20-4-2-12-33-26(20)25)27(37)36-15-13-35(14-16-36)18-19-6-9-22(10-7-19)28(30,31)32/h1-12,17,27,34,37H,13-16,18H2
InChIKeyIYLGFODPKAKXGC-UHFFFAOYSA-N
XLogP5.00
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 170404277) is N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(C(O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1F)c1cccc2cccnc12.
What is the InChIKey of N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is IYLGFODPKAKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3S/c29-23-17-21(8-11-24(23)34-40(38,39)25-5-1-3-20-4-2-12-33-26(20)25)27(37)36-15-13-35(14-16-36)18-19-6-9-22(10-7-19)28(30,31)32/h1-12,17,27,34,37H,13-16,18H2.
What are the key properties of N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 574.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170404277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).