N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C32H31ClF2N4O5 — CID 154254234

IUPACN'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(CCc4c(F)cccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C32H31ClF2N4O5/c1-42-29-16-22-26(17-30(29)43-18-19-7-11-37-12-8-19)38-13-9-27(22)44-28-6-5-20(15-25(28)35)39(32(41)31(36)40)14-10-21-23(33)3-2-4-24(21)34/h2-6,9,13,15-17,19,37H,7-8,10-12,14,18H2,1H3,(H2,36,40)
InChIKeyZJOVUVCWUCVORP-UHFFFAOYSA-N
MW625.07 g/mol
LogP5.41
Rot. Bonds10

About N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 154254234) has the molecular formula C32H31ClF2N4O5 and a molecular weight of 625.07 g/mol. Its IUPAC name is N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID154254234
Molecular FormulaC32H31ClF2N4O5
Molecular Weight625.07 g/mol
Exact Mass624.20
IUPAC NameN'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(CCc4c(F)cccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C32H31ClF2N4O5/c1-42-29-16-22-26(17-30(29)43-18-19-7-11-37-12-8-19)38-13-9-27(22)44-28-6-5-20(15-25(28)35)39(32(41)31(36)40)14-10-21-23(33)3-2-4-24(21)34/h2-6,9,13,15-17,19,37H,7-8,10-12,14,18H2,1H3,(H2,36,40)
InChIKeyZJOVUVCWUCVORP-UHFFFAOYSA-N
XLogP5.41
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 55.41
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'-[2-(2-bromo-6-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68806347
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 154065544
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'-[(4-chlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68808317
N'-[(3,5-dichlorophenyl)methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 154213361
N'-(4-chloro-3-fluorophenyl)-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350269
N'-[2-(dimethylamino)-2-phenylethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 68806917
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'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]oxamide
CID 68806238
N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N'-(2-phenylethyl)oxamide
CID 66677912
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'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 154254234) is N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(CCc4c(F)cccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.
What is the InChIKey of N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is ZJOVUVCWUCVORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N4O5/c1-42-29-16-22-26(17-30(29)43-18-19-7-11-37-12-8-19)38-13-9-27(22)44-28-6-5-20(15-25(28)35)39(32(41)31(36)40)14-10-21-23(33)3-2-4-24(21)34/h2-6,9,13,15-17,19,37H,7-8,10-12,14,18H2,1H3,(H2,36,40).
What are the key properties of N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 625.07 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chloro-6-fluorophenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 154254234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).