4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide

C28H32ClF2N3O3S — CID 22468784

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCCSc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C28H32ClF2N3O3S/c1-37-19-8-9-25-21(17-19)20(22(29)18-32-25)5-3-10-28(27(35)33-36)11-14-34(15-12-28)13-4-16-38-26-23(30)6-2-7-24(26)31/h2,6-9,17-18,36H,3-5,10-16H2,1H3,(H,33,35)
InChIKeyBSFADQYNIPIJEH-UHFFFAOYSA-N
MW564.10 g/mol
LogP6.27
Rot. Bonds11

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 22468784) has the molecular formula C28H32ClF2N3O3S and a molecular weight of 564.10 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
PubChem CID22468784
Molecular FormulaC28H32ClF2N3O3S
Molecular Weight564.10 g/mol
Exact Mass563.18
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCCSc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C28H32ClF2N3O3S/c1-37-19-8-9-25-21(17-19)20(22(29)18-32-25)5-3-10-28(27(35)33-36)11-14-34(15-12-28)13-4-16-38-26-23(30)6-2-7-24(26)31/h2,6-9,17-18,36H,3-5,10-16H2,1H3,(H,33,35)
InChIKeyBSFADQYNIPIJEH-UHFFFAOYSA-N
XLogP6.27
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.10
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 22468590
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797349
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(4-pyridin-4-ylbutyl)piperidine-4-carboxamide
CID 22470767
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22469998
methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
CID 90923145
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22471091
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
CID 22470095
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22470076
N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
CID 22470286

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide (CID 22468784) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c(CCCC3(C(=O)NO)CCN(CCCSc4c(F)cccc4F)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?
The InChIKey is BSFADQYNIPIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O3S/c1-37-19-8-9-25-21(17-19)20(22(29)18-32-25)5-3-10-28(27(35)33-36)11-14-34(15-12-28)13-4-16-38-26-23(30)6-2-7-24(26)31/h2,6-9,17-18,36H,3-5,10-16H2,1H3,(H,33,35).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 564.10 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 22468784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).