sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate

C58H49ClF14N7NaO7 — CID 158973196

IUPACsodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N(C)C)c(N)c1.O=CO[O-].[C-]#[N+]c1ccc(C(=O)Cc2cc(C(=O)Nc3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)ccc2N(C)C)cc1.[C-]#[N+]c1ccc(C(=O)Cl)cc1.[Na+]
InChIInChI=1S/C29H24F7N3O2.C20H20F7N3O.C8H4ClNO.CH2O3.Na/c1-16-12-21(27(30,28(31,32)33)29(34,35)36)13-17(2)25(16)38-26(41)19-8-11-23(39(4)5)20(14-19)15-24(40)18-6-9-22(37-3)10-7-18;1-10-7-13(18(21,19(22,23)24)20(25,26)27)8-11(2)16(10)29-17(31)12-5-6-15(30(3)4)14(28)9-12;1-10-7-4-2-6(3-5-7)8(9)11;2-1-4-3;/h6-14H,15H2,1-2,4-5H3,(H,38,41);5-9H,28H2,1-4H3,(H,29,31);2-5H;1,3H;/q;;;;+1/p-1
InChIKeyJOBNFTJCKGTYFY-UHFFFAOYSA-M
MW1280.49 g/mol
LogP11.44
Rot. Bonds13

About sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate

sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate (PubChem CID 158973196) has the molecular formula C58H49ClF14N7NaO7 and a molecular weight of 1280.49 g/mol. Its IUPAC name is sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate.

Molecular Properties

Compound Namesodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate
PubChem CID158973196
Molecular FormulaC58H49ClF14N7NaO7
Molecular Weight1280.49 g/mol
Exact Mass1279.31
IUPAC Namesodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N(C)C)c(N)c1.O=CO[O-].[C-]#[N+]c1ccc(C(=O)Cc2cc(C(=O)Nc3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)ccc2N(C)C)cc1.[C-]#[N+]c1ccc(C(=O)Cl)cc1.[Na+]
InChIInChI=1S/C29H24F7N3O2.C20H20F7N3O.C8H4ClNO.CH2O3.Na/c1-16-12-21(27(30,28(31,32)33)29(34,35)36)13-17(2)25(16)38-26(41)19-8-11-23(39(4)5)20(14-19)15-24(40)18-6-9-22(37-3)10-7-18;1-10-7-13(18(21,19(22,23)24)20(25,26)27)8-11(2)16(10)29-17(31)12-5-6-15(30(3)4)14(28)9-12;1-10-7-4-2-6(3-5-7)8(9)11;2-1-4-3;/h6-14H,15H2,1-2,4-5H3,(H,38,41);5-9H,28H2,1-4H3,(H,29,31);2-5H;1,3H;/q;;;;+1/p-1
InChIKeyJOBNFTJCKGTYFY-UHFFFAOYSA-M
XLogP11.44
TPSA182.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.49
LogP ≤ 511.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate with MolForge

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Related Compounds

3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
4-cyano-3-[(4-cyanobenzoyl)-ethylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-cyano-3-(ethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-isocyanobenzoyl chloride
CID 158532314
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-bromo-4-(chloromethyl)-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 88531405
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
4-(aminomethyl)-3-cyclobutyl-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 163858868
3-amino-4-(dimethylamino)-N-(4-methylphenyl)benzamide
CID 61090939
3-amino-4-(dimethylamino)-N-(3,5-dimethylphenyl)benzamide
CID 61091528
3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 159350327
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
3-amino-N-(2-bromo-6-fluorophenyl)-4-(dimethylamino)benzamide
CID 107596229

Frequently Asked Questions

What is the IUPAC name of sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate?
The IUPAC name of sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate (CID 158973196) is sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate.
What is the SMILES notation for sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate?
The canonical SMILES for sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(N(C)C)c(N)c1.O=CO[O-].[C-]#[N+]c1ccc(C(=O)Cc2cc(C(=O)Nc3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)ccc2N(C)C)cc1.[C-]#[N+]c1ccc(C(=O)Cl)cc1.[Na+].
What is the InChIKey of sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate?
The InChIKey is JOBNFTJCKGTYFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H24F7N3O2.C20H20F7N3O.C8H4ClNO.CH2O3.Na/c1-16-12-21(27(30,28(31,32)33)29(34,35)36)13-17(2)25(16)38-26(41)19-8-11-23(39(4)5)20(14-19)15-24(40)18-6-9-22(37-3)10-7-18;1-10-7-13(18(21,19(22,23)24)20(25,26)27)8-11(2)16(10)29-17(31)12-5-6-15(30(3)4)14(28)9-12;1-10-7-4-2-6(3-5-7)8(9)11;2-1-4-3;/h6-14H,15H2,1-2,4-5H3,(H,38,41);5-9H,28H2,1-4H3,(H,29,31);2-5H;1,3H;/q;;;;+1/p-1.
What are the key properties of sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate?
sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate has a molecular weight of 1280.49 g/mol, XLogP of 11.44, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide;4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]-3-[2-(4-isocyanophenyl)-2-oxoethyl]benzamide;4-isocyanobenzoyl chloride;oxido formate is sourced from PubChem (CID 158973196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).