2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C18H25ClF3N5O — CID 111501043

IUPAC2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClF3N5O/c1-23-17(24-11-16(28)25(2)13-18(20,21)22)27-9-7-26(8-10-27)12-14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24)
InChIKeyXOEGUSHMRWSDIW-UHFFFAOYSA-N
MW419.88 g/mol
LogP2.05
Rot. Bonds5

About 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111501043) has the molecular formula C18H25ClF3N5O and a molecular weight of 419.88 g/mol. Its IUPAC name is 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111501043
Molecular FormulaC18H25ClF3N5O
Molecular Weight419.88 g/mol
Exact Mass419.17
IUPAC Name2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClF3N5O/c1-23-17(24-11-16(28)25(2)13-18(20,21)22)27-9-7-26(8-10-27)12-14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24)
InChIKeyXOEGUSHMRWSDIW-UHFFFAOYSA-N
XLogP2.05
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

N-methyl-2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111501053
N-methyl-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501648
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500512
4-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111325594
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109485259
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
N-[2-[[C-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111357465
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
N-methyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111500807
(3R)-3-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 97023650

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111501043) is 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is XOEGUSHMRWSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF3N5O/c1-23-17(24-11-16(28)25(2)13-18(20,21)22)27-9-7-26(8-10-27)12-14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 419.88 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111501043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).