1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide

C20H19F3N2O4 — CID 68725061

IUPAC1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(C(N)=O)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-28-14-6-7-16(15(10-14)20(21,22)23)29-13-4-2-12(3-5-13)11-25-18(27)19(8-9-19)17(24)26/h2-7,10H,8-9,11H2,1H3,(H2,24,26)(H,25,27)
InChIKeyURPYJBMFAYDGPM-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.39
Rot. Bonds7

About 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide

1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68725061) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
PubChem CID68725061
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(C(N)=O)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O4/c1-28-14-6-7-16(15(10-14)20(21,22)23)29-13-4-2-12(3-5-13)11-25-18(27)19(8-9-19)17(24)26/h2-7,10H,8-9,11H2,1H3,(H2,24,26)(H,25,27)
InChIKeyURPYJBMFAYDGPM-UHFFFAOYSA-N
XLogP3.39
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 68725061) is 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(C(N)=O)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is URPYJBMFAYDGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-14-6-7-16(15(10-14)20(21,22)23)29-13-4-2-12(3-5-13)11-25-18(27)19(8-9-19)17(24)26/h2-7,10H,8-9,11H2,1H3,(H2,24,26)(H,25,27).
What are the key properties of 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide?
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 408.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68725061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).