N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H19F3N4O3 — CID 2344694

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H19F3N4O3/c1-30-18-11-16(7-8-17(18)31-14-15-5-3-2-4-6-15)12-25-26-20(29)13-28-10-9-19(27-28)21(22,23)24/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeyOOLVIKNHODBMBR-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.64
Rot. Bonds8

About N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2344694) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID2344694
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OCc1ccccc1
InChIInChI=1S/C21H19F3N4O3/c1-30-18-11-16(7-8-17(18)31-14-15-5-3-2-4-6-15)12-25-26-20(29)13-28-10-9-19(27-28)21(22,23)24/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeyOOLVIKNHODBMBR-UHFFFAOYSA-N
XLogP3.64
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2344694) is N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is OOLVIKNHODBMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-30-18-11-16(7-8-17(18)31-14-15-5-3-2-4-6-15)12-25-26-20(29)13-28-10-9-19(27-28)21(22,23)24/h2-12H,13-14H2,1H3,(H,26,29).
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 432.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2344694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).