4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C20H18F3N3O2S — CID 112826095

IUPAC4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(Cc1csc2ccccc12)C(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-26(10-14-11-29-17-5-3-2-4-16(14)17)19(28)25-15-8-6-13(7-9-15)18(27)24-12-20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMEGZKRCZSKJHTQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.86
Rot. Bonds5

About 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 112826095) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID112826095
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN(Cc1csc2ccccc12)C(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-26(10-14-11-29-17-5-3-2-4-16(14)17)19(28)25-15-8-6-13(7-9-15)18(27)24-12-20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMEGZKRCZSKJHTQ-UHFFFAOYSA-N
XLogP4.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
CID 47071984
3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46585187
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea
CID 112826081
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
CID 112815044
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
N-[2-(1-benzothiophen-3-yl)ethyl]-4-fluorobenzamide
CID 87005596
4-methoxy-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 112815041
methyl 5-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 48817604
4-[[2-(4-phenylphenyl)acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46803416
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 112826095) is 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is CN(Cc1csc2ccccc12)C(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MEGZKRCZSKJHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-26(10-14-11-29-17-5-3-2-4-16(14)17)19(28)25-15-8-6-13(7-9-15)18(27)24-12-20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 421.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 112826095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).