N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate

C29H30ClF4N3O4 — CID 144572390

IUPACN-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
SMILESCC.COC(C)=O.[H]/N=C(\c1ccccc1F)c1ccc(N(C)C(C)=O)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H18ClF4N3O2.C3H6O2.C2H6/c1-13(33)32(2)14-10-11-16(22(30)15-6-3-4-9-19(15)26)20(12-14)31-23(34)21-17(24(27,28)29)7-5-8-18(21)25;1-3(4)5-2;1-2/h3-12,30H,1-2H3,(H,31,34);1-2H3;1-2H3/b30-22+;;
InChIKeySFYUDAAOMIOORS-WYXAPHMCSA-N
MW596.02 g/mol
LogP7.35
Rot. Bonds5

About N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate

N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate (PubChem CID 144572390) has the molecular formula C29H30ClF4N3O4 and a molecular weight of 596.02 g/mol. Its IUPAC name is N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate.

Molecular Properties

Compound NameN-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
PubChem CID144572390
Molecular FormulaC29H30ClF4N3O4
Molecular Weight596.02 g/mol
Exact Mass595.19
IUPAC NameN-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate
SMILESCC.COC(C)=O.[H]/N=C(\c1ccccc1F)c1ccc(N(C)C(C)=O)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C24H18ClF4N3O2.C3H6O2.C2H6/c1-13(33)32(2)14-10-11-16(22(30)15-6-3-4-9-19(15)26)20(12-14)31-23(34)21-17(24(27,28)29)7-5-8-18(21)25;1-3(4)5-2;1-2/h3-12,30H,1-2H3,(H,31,34);1-2H3;1-2H3/b30-22+;;
InChIKeySFYUDAAOMIOORS-WYXAPHMCSA-N
XLogP7.35
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.02
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(2-fluorobenzenecarboximidoyl)-5-(methylamino)phenyl]-6-(trifluoromethyl)benzamide
CID 144572402
4-[2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-4-(ethoxycarbonylamino)benzenecarboximidoyl]-3-fluorobenzoic acid;methanol
CID 144574776
4-[4-(5-bromo-1,3-oxazol-2-yl)-2-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]benzenecarboximidoyl]-3-fluorobenzoic acid
CID 144574781
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
2-chloro-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-6-(trifluoromethyl)benzamide
CID 166358082
2-chloro-6-cyclopropyl-N-(2-ethanimidoyl-3-fluorophenyl)benzamide
CID 144575015
2-chloro-N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-6-fluorobenzamide
CID 55893583
2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801601
2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300
3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,6-dimethoxybenzamide
CID 18892483
2-chloro-N-(2,5-difluoro-4-methoxyphenyl)-6-fluorobenzamide
CID 122143687

Frequently Asked Questions

What is the IUPAC name of N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate?
The IUPAC name of N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate (CID 144572390) is N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate.
What is the SMILES notation for N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate?
The canonical SMILES for N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate is CC.COC(C)=O.[H]/N=C(\c1ccccc1F)c1ccc(N(C)C(C)=O)cc1NC(=O)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate?
The InChIKey is SFYUDAAOMIOORS-WYXAPHMCSA-N. The full InChI is InChI=1S/C24H18ClF4N3O2.C3H6O2.C2H6/c1-13(33)32(2)14-10-11-16(22(30)15-6-3-4-9-19(15)26)20(12-14)31-23(34)21-17(24(27,28)29)7-5-8-18(21)25;1-3(4)5-2;1-2/h3-12,30H,1-2H3,(H,31,34);1-2H3;1-2H3/b30-22+;;.
What are the key properties of N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate?
N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate has a molecular weight of 596.02 g/mol, XLogP of 7.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[acetyl(methyl)amino]-2-(2-fluorobenzenecarboximidoyl)phenyl]-2-chloro-6-(trifluoromethyl)benzamide;ethane;methyl acetate is sourced from PubChem (CID 144572390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).