N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C29H24F4N4O5S — CID 57410201

IUPACN-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(Cc1ccccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C29H24F4N4O5S/c30-22-8-2-1-5-20(22)18-26(38)36-13-15-37(16-14-36)28(39)21-10-11-23(24(17-21)42-29(31,32)33)35-43(40,41)25-9-3-6-19-7-4-12-34-27(19)25/h1-12,17,35H,13-16,18H2
InChIKeyYMKKRDDQMKCBBC-UHFFFAOYSA-N
MW616.59 g/mol
LogP4.60
Rot. Bonds7

About N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57410201) has the molecular formula C29H24F4N4O5S and a molecular weight of 616.59 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57410201
Molecular FormulaC29H24F4N4O5S
Molecular Weight616.59 g/mol
Exact Mass616.14
IUPAC NameN-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(Cc1ccccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C29H24F4N4O5S/c30-22-8-2-1-5-20(22)18-26(38)36-13-15-37(16-14-36)28(39)21-10-11-23(24(17-21)42-29(31,32)33)35-43(40,41)25-9-3-6-19-7-4-12-34-27(19)25/h1-12,17,35H,13-16,18H2
InChIKeyYMKKRDDQMKCBBC-UHFFFAOYSA-N
XLogP4.60
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57410201) is N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(Cc1ccccc1F)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is YMKKRDDQMKCBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O5S/c30-22-8-2-1-5-20(22)18-26(38)36-13-15-37(16-14-36)28(39)21-10-11-23(24(17-21)42-29(31,32)33)35-43(40,41)25-9-3-6-19-7-4-12-34-27(19)25/h1-12,17,35H,13-16,18H2.
What are the key properties of N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 616.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-fluorophenyl)acetyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).