N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide

C21H18ClF3N2O4 — CID 71702956

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C=C2
InChIInChI=1S/C21H18ClF3N2O4/c1-30-17-7-12-5-6-27(20(29)9-13(12)8-18(17)31-2)11-19(28)26-14-3-4-16(22)15(10-14)21(23,24)25/h3-8,10H,9,11H2,1-2H3,(H,26,28)
InChIKeyVQPVNGAQPNLZRT-UHFFFAOYSA-N
MW454.83 g/mol
LogP4.37
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide (PubChem CID 71702956) has the molecular formula C21H18ClF3N2O4 and a molecular weight of 454.83 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide
PubChem CID71702956
Molecular FormulaC21H18ClF3N2O4
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide
SMILESCOc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C=C2
InChIInChI=1S/C21H18ClF3N2O4/c1-30-17-7-12-5-6-27(20(29)9-13(12)8-18(17)31-2)11-19(28)26-14-3-4-16(22)15(10-14)21(23,24)25/h3-8,10H,9,11H2,1-2H3,(H,26,28)
InChIKeyVQPVNGAQPNLZRT-UHFFFAOYSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-oxo-3H-2-benzofuran-5-yl)acetamide
CID 71826016
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 71707077
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]acetamide
CID 75490652
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
3-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 24589076
N-(3-chloro-4-methoxyphenyl)-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 109008853
2-(3-chloro-4-methoxyanilino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 109008828
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 75489109
3-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 110206389
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)-N-[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 71708025
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide (CID 71702956) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide is COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C=C2.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide?
The InChIKey is VQPVNGAQPNLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O4/c1-30-17-7-12-5-6-27(20(29)9-13(12)8-18(17)31-2)11-19(28)26-14-3-4-16(22)15(10-14)21(23,24)25/h3-8,10H,9,11H2,1-2H3,(H,26,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide has a molecular weight of 454.83 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(7,8-dimethoxy-2-oxo-1H-3-benzazepin-3-yl)acetamide is sourced from PubChem (CID 71702956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).