2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

C20H26F4N6O3 — CID 123542285

IUPAC2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
SMILESNCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H26F4N6O3/c21-13-1-3-14(4-2-13)29-17(26)15(18(27)31)10-28-16(9-25)12-5-7-30(8-6-12)19(32)33-11-20(22,23)24/h1-4,10,12,15-16H,5-9,11,25H2,(H2,26,29)(H2,27,31)/b28-10+
InChIKeyVDWCOOQGCWZIJC-ORBVJSQLSA-N
MW474.46 g/mol
LogP1.72
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 123542285) has the molecular formula C20H26F4N6O3 and a molecular weight of 474.46 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID123542285
Molecular FormulaC20H26F4N6O3
Molecular Weight474.46 g/mol
Exact Mass474.20
IUPAC Name2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
SMILESNCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H26F4N6O3/c21-13-1-3-14(4-2-13)29-17(26)15(18(27)31)10-28-16(9-25)12-5-7-30(8-6-12)19(32)33-11-20(22,23)24/h1-4,10,12,15-16H,5-9,11,25H2,(H2,26,29)(H2,27,31)/b28-10+
InChIKeyVDWCOOQGCWZIJC-ORBVJSQLSA-N
XLogP1.72
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-Methoxyethyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-methylpiperidine-1-carboxylate
CID 123164737
(1-aminocyclopropyl)methyl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(C,N-dimethylcarbonimidoyl)piperidine-1-carboxylate
CID 123248638
2-Cyclopropylethyl 3-amino-4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]piperidine-1-carboxylate
CID 123266006
Oxan-4-yl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123462069
4-[1-[[3-Amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-cyanopropyl]piperidine-1-carboxylic acid
CID 123571586
oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
CID 123731164
2-Morpholin-4-ylethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123908536
Oxetan-3-yl 4-[3-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]propyl]piperidine-1-carboxylate
CID 123915809
Cyclohexyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123927692
Cyclopentyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 123934589
2-Methoxyethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate
CID 124023761
2-methylpropyl (3R,4R)-3-amino-4-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]piperidine-1-carboxylate
CID 137208696

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate (CID 123542285) is 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is NCC(/N=C/C(C(N)=O)/C(N)=N/c1ccc(F)cc1)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is VDWCOOQGCWZIJC-ORBVJSQLSA-N. The full InChI is InChI=1S/C20H26F4N6O3/c21-13-1-3-14(4-2-13)29-17(26)15(18(27)31)10-28-16(9-25)12-5-7-30(8-6-12)19(32)33-11-20(22,23)24/h1-4,10,12,15-16H,5-9,11,25H2,(H2,26,29)(H2,27,31)/b28-10+.
What are the key properties of 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 474.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[2-amino-1-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123542285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).