N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C22H22F3N5O — CID 6907378

IUPACN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O/c1-15-20(16(2)30(29-15)14-17-7-4-3-5-8-17)12-27-28-21(31)13-26-19-10-6-9-18(11-19)22(23,24)25/h3-12,26H,13-14H2,1-2H3,(H,28,31)/b27-12+
InChIKeyIZJQBJTYQNGIIN-KKMKTNMSSA-N
MW429.45 g/mol
LogP4.13
Rot. Bonds7

About N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 6907378) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID6907378
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O/c1-15-20(16(2)30(29-15)14-17-7-4-3-5-8-17)12-27-28-21(31)13-26-19-10-6-9-18(11-19)22(23,24)25/h3-12,26H,13-14H2,1-2H3,(H,28,31)/b27-12+
InChIKeyIZJQBJTYQNGIIN-KKMKTNMSSA-N
XLogP4.13
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 6907378) is N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is IZJQBJTYQNGIIN-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-15-20(16(2)30(29-15)14-17-7-4-3-5-8-17)12-27-28-21(31)13-26-19-10-6-9-18(11-19)22(23,24)25/h3-12,26H,13-14H2,1-2H3,(H,28,31)/b27-12+.
What are the key properties of N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 429.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 6907378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).