N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid

C38H47F4N7O7 — CID 143547819

IUPACN-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)/C(=N/N(C)c2ccccc2C=O)NC=O)c1.CO.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42FN7O4.C2HF3O2.CH4O/c1-8-24-17-28(31(36)30(18-24)46-21-35(3,4)20-42(5)6)32(39-27-15-13-25(14-16-27)33-38-23(2)47-41-33)34(37-22-45)40-43(7)29-12-10-9-11-26(29)19-44;3-2(4,5)1(6)7;1-2/h9-19,22,32,39H,8,20-21H2,1-7H3,(H,37,40,45);(H,6,7);2H,1H3
InChIKeyAEMJKWBFVKDKCY-UHFFFAOYSA-N
MW789.83 g/mol
LogP6.12
Rot. Bonds15

About N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid

N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid (PubChem CID 143547819) has the molecular formula C38H47F4N7O7 and a molecular weight of 789.83 g/mol. Its IUPAC name is N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid
PubChem CID143547819
Molecular FormulaC38H47F4N7O7
Molecular Weight789.83 g/mol
Exact Mass789.35
IUPAC NameN-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid
SMILESCCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)/C(=N/N(C)c2ccccc2C=O)NC=O)c1.CO.O=C(O)C(F)(F)F
InChIInChI=1S/C35H42FN7O4.C2HF3O2.CH4O/c1-8-24-17-28(31(36)30(18-24)46-21-35(3,4)20-42(5)6)32(39-27-15-13-25(14-16-27)33-38-23(2)47-41-33)34(37-22-45)40-43(7)29-12-10-9-11-26(29)19-44;3-2(4,5)1(6)7;1-2/h9-19,22,32,39H,8,20-21H2,1-7H3,(H,37,40,45);(H,6,7);2H,1H3
InChIKeyAEMJKWBFVKDKCY-UHFFFAOYSA-N
XLogP6.12
TPSA182.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid (CID 143547819) is N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid is CCc1cc(OCC(C)(C)CN(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)/C(=N/N(C)c2ccccc2C=O)NC=O)c1.CO.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid?
The InChIKey is AEMJKWBFVKDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN7O4.C2HF3O2.CH4O/c1-8-24-17-28(31(36)30(18-24)46-21-35(3,4)20-42(5)6)32(39-27-15-13-25(14-16-27)33-38-23(2)47-41-33)34(37-22-45)40-43(7)29-12-10-9-11-26(29)19-44;3-2(4,5)1(6)7;1-2/h9-19,22,32,39H,8,20-21H2,1-7H3,(H,37,40,45);(H,6,7);2H,1H3.
What are the key properties of N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid?
N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid has a molecular weight of 789.83 g/mol, XLogP of 6.12, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-C-[[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-N-(2-formyl-N-methylanilino)carbonimidoyl]formamide;methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143547819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).