N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide

C21H15ClF6N2O3 — CID 10553198

IUPACN-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1c[nH]c2c(Cl)ccc(OCCN(Cc3ccccc3)C(=O)C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C21H15ClF6N2O3/c22-14-6-7-15(16-13(10-29-17(14)16)18(31)20(23,24)25)33-9-8-30(19(32)21(26,27)28)11-12-4-2-1-3-5-12/h1-7,10,29H,8-9,11H2
InChIKeyXKTMREBCLNYXCP-UHFFFAOYSA-N
MW492.80 g/mol
LogP5.54
Rot. Bonds7

About N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide

N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 10553198) has the molecular formula C21H15ClF6N2O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID10553198
Molecular FormulaC21H15ClF6N2O3
Molecular Weight492.80 g/mol
Exact Mass492.07
IUPAC NameN-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(c1c[nH]c2c(Cl)ccc(OCCN(Cc3ccccc3)C(=O)C(F)(F)F)c12)C(F)(F)F
InChIInChI=1S/C21H15ClF6N2O3/c22-14-6-7-15(16-13(10-29-17(14)16)18(31)20(23,24)25)33-9-8-30(19(32)21(26,27)28)11-12-4-2-1-3-5-12/h1-7,10,29H,8-9,11H2
InChIKeyXKTMREBCLNYXCP-UHFFFAOYSA-N
XLogP5.54
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2,2,2-trifluoro-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide
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2,2,2-trifluoro-N-[(4-methylphenyl)methyl]-N-[2-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]ethyl]acetamide
CID 15462245
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CID 17046888
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2935170
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CID 43911644
N-benzyl-3-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 113222065
N-benzyl-2,2,2-trifluoro-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)acetamide
CID 102119023
N-benzyl-N-[2-[benzyl-[2-(2-phenoxyethoxy)benzoyl]amino]ethyl]-2-(2-phenoxyethoxy)benzamide
CID 4954876
7-[2-[benzyl(methyl)amino]ethoxy]-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 67645541

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide (CID 10553198) is N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide is O=C(c1c[nH]c2c(Cl)ccc(OCCN(Cc3ccccc3)C(=O)C(F)(F)F)c12)C(F)(F)F.
What is the InChIKey of N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is XKTMREBCLNYXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF6N2O3/c22-14-6-7-15(16-13(10-29-17(14)16)18(31)20(23,24)25)33-9-8-30(19(32)21(26,27)28)11-12-4-2-1-3-5-12/h1-7,10,29H,8-9,11H2.
What are the key properties of N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide?
N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 492.80 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[[7-chloro-3-(2,2,2-trifluoroacetyl)-1H-indol-4-yl]oxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10553198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).