4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide

C21H23F3N4O — CID 145487094

IUPAC4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
SMILESC/N=C(/C=C\N)c1ccc(C(=O)NC(CN)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O/c1-27-19(9-10-25)17-8-7-15(12-18(17)21(22,23)24)20(29)28-16(13-26)11-14-5-3-2-4-6-14/h2-10,12,16H,11,13,25-26H2,1H3,(H,28,29)/b10-9-,27-19-
InChIKeyVLLBITIJXBTEBP-WDMDGJGOSA-N
MW404.44 g/mol
LogP2.90
Rot. Bonds7

About 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide

4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 145487094) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID145487094
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide
SMILESC/N=C(/C=C\N)c1ccc(C(=O)NC(CN)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C21H23F3N4O/c1-27-19(9-10-25)17-8-7-15(12-18(17)21(22,23)24)20(29)28-16(13-26)11-14-5-3-2-4-6-14/h2-10,12,16H,11,13,25-26H2,1H3,(H,28,29)/b10-9-,27-19-
InChIKeyVLLBITIJXBTEBP-WDMDGJGOSA-N
XLogP2.90
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Teijin-lead_cmp_5
CID 44353447
2,5-dimethyl-N-(4-phenylbutan-2-yl)benzamide
CID 4779664
N-[2-[[(1S,2S)-2-[(2,4-dimethylphenyl)methylamino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10115566
(R)-N-(2-(3-(2,4-dimethylbenzylamino)-1-amino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10138789
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10164316
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-amino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10182382
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(ethylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10205937
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(isopropylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10206776
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(dimethylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10227556
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(cyclopropylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10228205
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(methylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10276594
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(cyclobutylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10278862

Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide (CID 145487094) is 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide is C/N=C(/C=C\N)c1ccc(C(=O)NC(CN)Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is VLLBITIJXBTEBP-WDMDGJGOSA-N. The full InChI is InChI=1S/C21H23F3N4O/c1-27-19(9-10-25)17-8-7-15(12-18(17)21(22,23)24)20(29)28-16(13-26)11-14-5-3-2-4-6-14/h2-10,12,16H,11,13,25-26H2,1H3,(H,28,29)/b10-9-,27-19-.
What are the key properties of 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide?
4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 404.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-aminoethenyl]-N-methylcarbonimidoyl]-N-(1-amino-3-phenylpropan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145487094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).