N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

C27H23F4N5O4S — CID 57410089

IUPACN-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1
InChIInChI=1S/C27H23F4N5O4S/c28-21-13-18(15-32-16-21)17-35-9-11-36(12-10-35)26(37)20-6-7-22(23(14-20)40-27(29,30)31)34-41(38,39)24-5-1-3-19-4-2-8-33-25(19)24/h1-8,13-16,34H,9-12,17H2
InChIKeyAGYMHSGGBAICJH-UHFFFAOYSA-N
MW589.57 g/mol
LogP4.43
Rot. Bonds7

About N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide

N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 57410089) has the molecular formula C27H23F4N5O4S and a molecular weight of 589.57 g/mol. Its IUPAC name is N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID57410089
Molecular FormulaC27H23F4N5O4S
Molecular Weight589.57 g/mol
Exact Mass589.14
IUPAC NameN-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1
InChIInChI=1S/C27H23F4N5O4S/c28-21-13-18(15-32-16-21)17-35-9-11-36(12-10-35)26(37)20-6-7-22(23(14-20)40-27(29,30)31)34-41(38,39)24-5-1-3-19-4-2-8-33-25(19)24/h1-8,13-16,34H,9-12,17H2
InChIKeyAGYMHSGGBAICJH-UHFFFAOYSA-N
XLogP4.43
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 57410089) is N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(OC(F)(F)F)c1)N1CCN(Cc2cncc(F)c2)CC1.
What is the InChIKey of N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is AGYMHSGGBAICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4S/c28-21-13-18(15-32-16-21)17-35-9-11-36(12-10-35)26(37)20-6-7-22(23(14-20)40-27(29,30)31)34-41(38,39)24-5-1-3-19-4-2-8-33-25(19)24/h1-8,13-16,34H,9-12,17H2.
What are the key properties of N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 589.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).