N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide

C20H16F4N2O4 — CID 86881191

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide
SMILESC#CCOc1cc(CNC(=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C20H16F4N2O4/c1-3-8-30-17-9-12(4-7-16(17)29-2)11-25-18(27)19(28)26-13-5-6-15(21)14(10-13)20(22,23)24/h1,4-7,9-10H,8,11H2,2H3,(H,25,27)(H,26,28)
InChIKeyAGHDFPZAMQNVFA-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.12
Rot. Bonds6

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide (PubChem CID 86881191) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide
PubChem CID86881191
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide
SMILESC#CCOc1cc(CNC(=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)ccc1OC
InChIInChI=1S/C20H16F4N2O4/c1-3-8-30-17-9-12(4-7-16(17)29-2)11-25-18(27)19(28)26-13-5-6-15(21)14(10-13)20(22,23)24/h1,4-7,9-10H,8,11H2,2H3,(H,25,27)(H,26,28)
InChIKeyAGHDFPZAMQNVFA-UHFFFAOYSA-N
XLogP3.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86933889
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
1-[(4-chlorophenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111132472
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846774
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476
N'-(3-chloro-4-methylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985903
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-[(4-chlorophenyl)methyl]-2-fluoro-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 23087644
N'-(2-tert-butylphenyl)-N-[(3,4-dimethoxyphenyl)methyl]oxamide
CID 108985894
N'-[3-(difluoromethoxy)-4-methoxyphenyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 86995659
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 86880198

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide (CID 86881191) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide is C#CCOc1cc(CNC(=O)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)ccc1OC.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide?
The InChIKey is AGHDFPZAMQNVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4/c1-3-8-30-17-9-12(4-7-16(17)29-2)11-25-18(27)19(28)26-13-5-6-15(21)14(10-13)20(22,23)24/h1,4-7,9-10H,8,11H2,2H3,(H,25,27)(H,26,28).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide has a molecular weight of 424.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide is sourced from PubChem (CID 86881191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).