N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide

C32H30F4N4O5 — CID 135350107

IUPACN'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide
SMILESCOc1c(OCC2CCNCC2)ccc2c(Oc3ccc(NC(=O)C(=O)NCc4ccc(C(F)(F)F)cc4)cc3F)ccnc12
InChIInChI=1S/C32H30F4N4O5/c1-43-29-27(44-18-20-10-13-37-14-11-20)9-7-23-25(12-15-38-28(23)29)45-26-8-6-22(16-24(26)33)40-31(42)30(41)39-17-19-2-4-21(5-3-19)32(34,35)36/h2-9,12,15-16,20,37H,10-11,13-14,17-18H2,1H3,(H,39,41)(H,40,42)
InChIKeyXMYHWLOUQPCYLK-UHFFFAOYSA-N
MW626.61 g/mol
LogP5.83
Rot. Bonds9

About N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide

N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide (PubChem CID 135350107) has the molecular formula C32H30F4N4O5 and a molecular weight of 626.61 g/mol. Its IUPAC name is N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide
PubChem CID135350107
Molecular FormulaC32H30F4N4O5
Molecular Weight626.61 g/mol
Exact Mass626.22
IUPAC NameN'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide
SMILESCOc1c(OCC2CCNCC2)ccc2c(Oc3ccc(NC(=O)C(=O)NCc4ccc(C(F)(F)F)cc4)cc3F)ccnc12
InChIInChI=1S/C32H30F4N4O5/c1-43-29-27(44-18-20-10-13-37-14-11-20)9-7-23-25(12-15-38-28(23)29)45-26-8-6-22(16-24(26)33)40-31(42)30(41)39-17-19-2-4-21(5-3-19)32(34,35)36/h2-9,12,15-16,20,37H,10-11,13-14,17-18H2,1H3,(H,39,41)(H,40,42)
InChIKeyXMYHWLOUQPCYLK-UHFFFAOYSA-N
XLogP5.83
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350072
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-(2-phenylethyl)oxamide
CID 135350055
N-[2-(3,5-dimethoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350241
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-phenacyloxamide
CID 135350103
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 135350011
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612189
N'-[3-fluoro-4-[8-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 135350119
N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
CID 58830562
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
N'-[3-fluoro-4-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 66669362
N'-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]-N-[[4-(fluoromethyl)phenyl]methyl]oxamide
CID 118612150
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[2-(3-methylphenyl)ethyl]oxamide
CID 58830571

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide?
The IUPAC name of N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide (CID 135350107) is N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide.
What is the SMILES notation for N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide?
The canonical SMILES for N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide is COc1c(OCC2CCNCC2)ccc2c(Oc3ccc(NC(=O)C(=O)NCc4ccc(C(F)(F)F)cc4)cc3F)ccnc12.
What is the InChIKey of N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide?
The InChIKey is XMYHWLOUQPCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N4O5/c1-43-29-27(44-18-20-10-13-37-14-11-20)9-7-23-25(12-15-38-28(23)29)45-26-8-6-22(16-24(26)33)40-31(42)30(41)39-17-19-2-4-21(5-3-19)32(34,35)36/h2-9,12,15-16,20,37H,10-11,13-14,17-18H2,1H3,(H,39,41)(H,40,42).
What are the key properties of N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide?
N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide has a molecular weight of 626.61 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[8-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 135350107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).