2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H24F3N5O2 — CID 111132941

IUPAC2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H24F3N5O2/c1-25-21(26-13-18(30)27-15-8-7-14(22)19(23)20(15)24)29-11-9-28(10-12-29)16-5-3-4-6-17(16)31-2/h3-8H,9-13H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyKLNQJJMQPVOUQC-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.45
Rot. Bonds5

About 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111132941) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111132941
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C21H24F3N5O2/c1-25-21(26-13-18(30)27-15-8-7-14(22)19(23)20(15)24)29-11-9-28(10-12-29)16-5-3-4-6-17(16)31-2/h3-8H,9-13H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyKLNQJJMQPVOUQC-UHFFFAOYSA-N
XLogP2.45
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111133503
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111133481
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111185670
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2552521
2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111144387
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
2-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 17390408

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111132941) is 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(/NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is KLNQJJMQPVOUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-25-21(26-13-18(30)27-15-8-7-14(22)19(23)20(15)24)29-11-9-28(10-12-29)16-5-3-4-6-17(16)31-2/h3-8H,9-13H2,1-2H3,(H,25,26)(H,27,30).
What are the key properties of 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 435.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111132941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).