bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide

C90H59Br2F27N10O10 — CID 162041126

IUPACbis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(Br)ccc1C(F)(F)F.O=C(O)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6N2O2.2C20H13F6N3O2.C13H10F3NO.C8H5BrF3NO.C8H4BrF3O2/c1-11(28)6-18(30)14-7-13(8-15(10-14)20(22,23)24)3-2-12-4-5-17(21(25,26)27)16(9-12)19(29)31;2*21-19(22,23)13-6-11(5-12(8-13)16(30)9-17(27)28)2-1-10-3-4-15(20(24,25)26)14(7-10)18(29)31;1-3-9-5-10(12(18)4-8(2)17)7-11(6-9)13(14,15)16;2*9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h4-5,7-10,28H,6H2,1H3,(H2,29,31);2*3-8H,9H2,(H3,27,28)(H2,29,31);1,5-7,17H,4H2,2H3;1-3H,(H2,13,14);1-3H,(H,13,14)/b28-11+;;;17-8+;;
InChIKeyYXHFVYBHFJGFEG-KHZXDBCBSA-N
MW2113.28 g/mol
LogP21.33
Rot. Bonds17

About bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide

bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide (PubChem CID 162041126) has the molecular formula C90H59Br2F27N10O10 and a molecular weight of 2113.28 g/mol. Its IUPAC name is bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Namebis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
PubChem CID162041126
Molecular FormulaC90H59Br2F27N10O10
Molecular Weight2113.28 g/mol
Exact Mass2110.24
IUPAC Namebis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
SMILESNC(=O)c1cc(Br)ccc1C(F)(F)F.O=C(O)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6N2O2.2C20H13F6N3O2.C13H10F3NO.C8H5BrF3NO.C8H4BrF3O2/c1-11(28)6-18(30)14-7-13(8-15(10-14)20(22,23)24)3-2-12-4-5-17(21(25,26)27)16(9-12)19(29)31;2*21-19(22,23)13-6-11(5-12(8-13)16(30)9-17(27)28)2-1-10-3-4-15(20(24,25)26)14(7-10)18(29)31;1-3-9-5-10(12(18)4-8(2)17)7-11(6-9)13(14,15)16;2*9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h4-5,7-10,28H,6H2,1H3,(H2,29,31);2*3-8H,9H2,(H3,27,28)(H2,29,31);1,5-7,17H,4H2,2H3;1-3H,(H2,13,14);1-3H,(H,13,14)/b28-11+;;;17-8+;;
InChIKeyYXHFVYBHFJGFEG-KHZXDBCBSA-N
XLogP21.33
TPSA425.38 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002113.28
LogP ≤ 521.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-(5-hydroxy-2-pyridinyl)-5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide
CID 157074849
5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-chloro-N-pyridin-2-ylbenzamide;hydrochloride
CID 162263386
tert-butyl (NE)-N-[amino-[[3-[2-[3-carbamoyl-4-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030486
1-(4-bromophenyl)-3-iminobutan-1-one
CID 54434390
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
CID 162536309
5-bromo-N-ethyl-2-(trifluoromethyl)benzamide
CID 146021308
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
N-chloro-5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-(5-hydroxy-2-pyridinyl)-2-(trifluoromethyl)benzamide
CID 155658357
acetic acid;2-(trifluoromethyl)benzenecarboximidamide
CID 122360504

Frequently Asked Questions

What is the IUPAC name of bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide (CID 162041126) is bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide is NC(=O)c1cc(Br)ccc1C(F)(F)F.O=C(O)c1cc(Br)ccc1C(F)(F)F.[H]/N=C(\C)CC(=O)c1cc(C#C)cc(C(F)(F)F)c1.[H]/N=C(\C)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.[H]/N=C(\N)CC(=O)c1cc(C#Cc2ccc(C(F)(F)F)c(C(N)=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
The InChIKey is YXHFVYBHFJGFEG-KHZXDBCBSA-N. The full InChI is InChI=1S/C21H14F6N2O2.2C20H13F6N3O2.C13H10F3NO.C8H5BrF3NO.C8H4BrF3O2/c1-11(28)6-18(30)14-7-13(8-15(10-14)20(22,23)24)3-2-12-4-5-17(21(25,26)27)16(9-12)19(29)31;2*21-19(22,23)13-6-11(5-12(8-13)16(30)9-17(27)28)2-1-10-3-4-15(20(24,25)26)14(7-10)18(29)31;1-3-9-5-10(12(18)4-8(2)17)7-11(6-9)13(14,15)16;2*9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h4-5,7-10,28H,6H2,1H3,(H2,29,31);2*3-8H,9H2,(H3,27,28)(H2,29,31);1,5-7,17H,4H2,2H3;1-3H,(H2,13,14);1-3H,(H,13,14)/b28-11+;;;17-8+;;.
What are the key properties of bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide?
bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide has a molecular weight of 2113.28 g/mol, XLogP of 21.33, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[2-[3-(3-amino-3-iminopropanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide);5-bromo-2-(trifluoromethyl)benzamide;5-bromo-2-(trifluoromethyl)benzoic acid;1-[3-ethynyl-5-(trifluoromethyl)phenyl]-3-iminobutan-1-one;5-[2-[3-(3-iminobutanoyl)-5-(trifluoromethyl)phenyl]ethynyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 162041126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).