[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium

C30H40F3N7O3+2 — CID 144648879

IUPAC[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium
SMILESCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1C[N+](C)(C)C1CCN(C)CC1)N(N)C([NH3+])=O
InChIInChI=1S/C30H38F3N7O3/c1-19(37-23-8-6-7-22(16-23)30(31,32)33)26(28(41)43-5)27(39(36)29(35)42)25-10-9-20(17-34)15-21(25)18-40(3,4)24-11-13-38(2)14-12-24/h6-10,15-16,24,27H,11-14,18,36H2,1-5H3,(H2-,35,37,41,42)/p+2/t27-/m1/s1
InChIKeyHFVMKMSJRJQTTJ-HHHXNRCGSA-P
MW603.69 g/mol
LogP3.39
Rot. Bonds9

About [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium

[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium (PubChem CID 144648879) has the molecular formula C30H40F3N7O3+2 and a molecular weight of 603.69 g/mol. Its IUPAC name is [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium
PubChem CID144648879
Molecular FormulaC30H40F3N7O3+2
Molecular Weight603.69 g/mol
Exact Mass603.31
IUPAC Name[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium
SMILESCOC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1C[N+](C)(C)C1CCN(C)CC1)N(N)C([NH3+])=O
InChIInChI=1S/C30H38F3N7O3/c1-19(37-23-8-6-7-22(16-23)30(31,32)33)26(28(41)43-5)27(39(36)29(35)42)25-10-9-20(17-34)15-21(25)18-40(3,4)24-11-13-38(2)14-12-24/h6-10,15-16,24,27H,11-14,18,36H2,1-5H3,(H2-,35,37,41,42)/p+2/t27-/m1/s1
InChIKeyHFVMKMSJRJQTTJ-HHHXNRCGSA-P
XLogP3.39
TPSA139.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.69
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69353297
4-[(E)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
CID 145008137
4-[(E,1R)-2-acetyl-1-[hydroxy(methyl)amino]-3-[3-(trifluoromethyl)anilino]but-2-enyl]-3-(1-methyl-6-oxo-3-pyridinyl)benzonitrile
CID 145008134
5-[(E,1R)-1-amino-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]pyridine-2-carboxylic acid
CID 70222130
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 91483930
2-acetyl-3-(4-cyanophenyl)-4-[2-methoxyethyl(methyl)carbamoyl]-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 69351639
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 89068551
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 170920019
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 16886734

Frequently Asked Questions

What is the IUPAC name of [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium?
The IUPAC name of [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium (CID 144648879) is [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium.
What is the SMILES notation for [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium?
The canonical SMILES for [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium is COC(=O)/C(=C(\C)Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccc(C#N)cc1C[N+](C)(C)C1CCN(C)CC1)N(N)C([NH3+])=O.
What is the InChIKey of [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium?
The InChIKey is HFVMKMSJRJQTTJ-HHHXNRCGSA-P. The full InChI is InChI=1S/C30H38F3N7O3/c1-19(37-23-8-6-7-22(16-23)30(31,32)33)26(28(41)43-5)27(39(36)29(35)42)25-10-9-20(17-34)15-21(25)18-40(3,4)24-11-13-38(2)14-12-24/h6-10,15-16,24,27H,11-14,18,36H2,1-5H3,(H2-,35,37,41,42)/p+2/t27-/m1/s1.
What are the key properties of [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium?
[2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium has a molecular weight of 603.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E,1R)-1-[amino(azaniumylcarbonyl)amino]-2-methoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]-5-cyanophenyl]methyl-dimethyl-(1-methylpiperidin-4-yl)azanium is sourced from PubChem (CID 144648879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).