4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide

C29H33ClF3N3O4S — CID 20797611

IUPAC4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCCSc4ccc(C(F)(F)F)cc4)CC3)c2c1
InChIInChI=1S/C29H33ClF3N3O4S/c1-40-20-5-8-24-22(17-20)26(23(30)18-34-24)25(37)9-10-28(27(38)35-39)11-14-36(15-12-28)13-2-16-41-21-6-3-19(4-7-21)29(31,32)33/h3-8,17-18,25,37,39H,2,9-16H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyMJANLWKLCKDTFE-RUZDIDTESA-N
MW612.11 g/mol
LogP6.50
Rot. Bonds11

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide (PubChem CID 20797611) has the molecular formula C29H33ClF3N3O4S and a molecular weight of 612.11 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide
PubChem CID20797611
Molecular FormulaC29H33ClF3N3O4S
Molecular Weight612.11 g/mol
Exact Mass611.18
IUPAC Name4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCCSc4ccc(C(F)(F)F)cc4)CC3)c2c1
InChIInChI=1S/C29H33ClF3N3O4S/c1-40-20-5-8-24-22(17-20)26(23(30)18-34-24)25(37)9-10-28(27(38)35-39)11-14-36(15-12-28)13-2-16-41-21-6-3-19(4-7-21)29(31,32)33/h3-8,17-18,25,37,39H,2,9-16H2,1H3,(H,35,38)/t25-/m1/s1
InChIKeyMJANLWKLCKDTFE-RUZDIDTESA-N
XLogP6.50
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 56.50
H-Bond Donors ≤ 53
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'}

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Related Compounds

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797610
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(4-chlorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
CID 20797405
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(4-chlorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22471091
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468842
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797606
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-(2-thiophen-3-ylsulfanylethyl)piperidine-4-carboxamide
CID 22471668
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxamide
CID 20796392
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)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 20796562
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-4-yl]methanol
CID 22470799

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide?
The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide (CID 20797611) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCCSc4ccc(C(F)(F)F)cc4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide?
The InChIKey is MJANLWKLCKDTFE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33ClF3N3O4S/c1-40-20-5-8-24-22(17-20)26(23(30)18-34-24)25(37)9-10-28(27(38)35-39)11-14-36(15-12-28)13-2-16-41-21-6-3-19(4-7-21)29(31,32)33/h3-8,17-18,25,37,39H,2,9-16H2,1H3,(H,35,38)/t25-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide?
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide has a molecular weight of 612.11 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 20797611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).