N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C31H29Cl2FN4O5 — CID 154213361

IUPACN'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(Cc4cc(Cl)cc(Cl)c4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C31H29Cl2FN4O5/c1-41-28-14-23-25(15-29(28)42-17-18-4-7-36-8-5-18)37-9-6-26(23)43-27-3-2-22(13-24(27)34)38(31(40)30(35)39)16-19-10-20(32)12-21(33)11-19/h2-3,6,9-15,18,36H,4-5,7-8,16-17H2,1H3,(H2,35,39)
InChIKeyMJCWLQPVRMUNCB-UHFFFAOYSA-N
MW627.50 g/mol
LogP5.88
Rot. Bonds9

About N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 154213361) has the molecular formula C31H29Cl2FN4O5 and a molecular weight of 627.50 g/mol. Its IUPAC name is N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID154213361
Molecular FormulaC31H29Cl2FN4O5
Molecular Weight627.50 g/mol
Exact Mass626.15
IUPAC NameN'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(Cc4cc(Cl)cc(Cl)c4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C31H29Cl2FN4O5/c1-41-28-14-23-25(15-29(28)42-17-18-4-7-36-8-5-18)37-9-6-26(23)43-27-3-2-22(13-24(27)34)38(31(40)30(35)39)16-19-10-20(32)12-21(33)11-19/h2-3,6,9-15,18,36H,4-5,7-8,16-17H2,1H3,(H2,35,39)
InChIKeyMJCWLQPVRMUNCB-UHFFFAOYSA-N
XLogP5.88
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68808317
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 154065544
N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350269
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide
CID 68806238
N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 154254234
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide
CID 154196655
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]oxamide
CID 68806179
N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68806917
N'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68806347
4-(2-fluoro-4-nitrosophenoxy)-6-methoxy-7-(piperidin-4-ylmethoxy)quinoline
CID 89303527
N-ethyl-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-methyloxamide
CID 67458270
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 154213361) is N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(Cc4cc(Cl)cc(Cl)c4)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.
What is the InChIKey of N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is MJCWLQPVRMUNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O5/c1-41-28-14-23-25(15-29(28)42-17-18-4-7-36-8-5-18)37-9-6-26(23)43-27-3-2-22(13-24(27)34)38(31(40)30(35)39)16-19-10-20(32)12-21(33)11-19/h2-3,6,9-15,18,36H,4-5,7-8,16-17H2,1H3,(H2,35,39).
What are the key properties of N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 627.50 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 154213361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).