2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide

C18H25F4N5O — CID 109376405

IUPAC2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H25F4N5O/c1-3-23-17(24-12-16(28)25-15-6-4-5-14(19)11-15)27-9-7-26(8-10-27)13(2)18(20,21)22/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyBNGCEWPTKWIDPS-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.30
Rot. Bonds5

About 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide

2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 109376405) has the molecular formula C18H25F4N5O and a molecular weight of 403.42 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
PubChem CID109376405
Molecular FormulaC18H25F4N5O
Molecular Weight403.42 g/mol
Exact Mass403.20
IUPAC Name2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H25F4N5O/c1-3-23-17(24-12-16(28)25-15-6-4-5-14(19)11-15)27-9-7-26(8-10-27)13(2)18(20,21)22/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyBNGCEWPTKWIDPS-UHFFFAOYSA-N
XLogP2.30
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111185882
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111930853
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109377813
3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109378825
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965529
2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111001379
2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111317349
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111727310
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
N-[2-(3-fluorophenyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376161

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide (CID 109376405) is 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide is CCN/C(=N\CC(=O)Nc1cccc(F)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is BNGCEWPTKWIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F4N5O/c1-3-23-17(24-12-16(28)25-15-6-4-5-14(19)11-15)27-9-7-26(8-10-27)13(2)18(20,21)22/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide?
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 403.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 109376405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).