N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide

C25H29F3N4O4S — CID 10119586

IUPACN-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCCCCCCCS(=O)(=O)CN(c1cccnc1)c1c(C(=O)NO)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H29F3N4O4S/c1-2-3-4-5-6-7-13-37(35,36)17-32(19-9-8-12-29-15-19)23-20-11-10-18(25(26,27)28)14-22(20)30-16-21(23)24(33)31-34/h8-12,14-16,34H,2-7,13,17H2,1H3,(H,31,33)
InChIKeyCXJMJYODWAOXQN-UHFFFAOYSA-N
MW538.59 g/mol
LogP5.64
Rot. Bonds12

About N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide

N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 10119586) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID10119586
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC NameN-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCCCCCCCS(=O)(=O)CN(c1cccnc1)c1c(C(=O)NO)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H29F3N4O4S/c1-2-3-4-5-6-7-13-37(35,36)17-32(19-9-8-12-29-15-19)23-20-11-10-18(25(26,27)28)14-22(20)30-16-21(23)24(33)31-34/h8-12,14-16,34H,2-7,13,17H2,1H3,(H,31,33)
InChIKeyCXJMJYODWAOXQN-UHFFFAOYSA-N
XLogP5.64
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide 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-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide (CID 10119586) is N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide is CCCCCCCCS(=O)(=O)CN(c1cccnc1)c1c(C(=O)NO)cnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is CXJMJYODWAOXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-2-3-4-5-6-7-13-37(35,36)17-32(19-9-8-12-29-15-19)23-20-11-10-18(25(26,27)28)14-22(20)30-16-21(23)24(33)31-34/h8-12,14-16,34H,2-7,13,17H2,1H3,(H,31,33).
What are the key properties of N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide?
N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[octylsulfonylmethyl(pyridin-3-yl)amino]-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 10119586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).