N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C26H25F6N3O3S — CID 3886339

IUPACN-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O3S/c1-38-10-9-34(24(37)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32)17-23(36)35(16-22-8-5-11-39-22)15-18-6-3-2-4-7-18/h2-8,11-14H,9-10,15-17H2,1H3,(H,33,37)
InChIKeyCZUMPYDVBNERKA-UHFFFAOYSA-N
MW573.56 g/mol
LogP6.49
Rot. Bonds10

About N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3886339) has the molecular formula C26H25F6N3O3S and a molecular weight of 573.56 g/mol. Its IUPAC name is N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3886339
Molecular FormulaC26H25F6N3O3S
Molecular Weight573.56 g/mol
Exact Mass573.15
IUPAC NameN-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F6N3O3S/c1-38-10-9-34(24(37)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32)17-23(36)35(16-22-8-5-11-39-22)15-18-6-3-2-4-7-18/h2-8,11-14H,9-10,15-17H2,1H3,(H,33,37)
InChIKeyCZUMPYDVBNERKA-UHFFFAOYSA-N
XLogP6.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-Morpholino-1-(thiophen-2-yl)propan-2-yl)-3-(m-tolyl)urea
CID 9550855
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 45891386
N-(Cyclohexylcarbamoyl-thiophen-2-yl-methyl)-2,2,2-trifluoro-N-m-tolyl-acetamide
CID 3216370
N-(Cyclohexylcarbamoyl-thiophen-2-yl-methyl)-N-(3,5-dimethyl-phenyl)-2,2,2-trifluoro-acetamide
CID 3216381
1-(3,5-Dimethylphenyl)-3-propyl-3-[(thiophen-2-YL)methyl]urea
CID 16016710
1-(2-Methoxyethyl)-3-(4-methylphenyl)-1-(thiophen-2-ylmethyl)urea
CID 16612933
N1-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)-N2-(3-(trifluoromethyl)phenyl)oxalamide
CID 16932325
N1-(3-fluoro-4-methylphenyl)-N2-(2-morpholino-2-(thiophen-3-yl)ethyl)oxalamide
CID 16932473
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 24237386
1-(4-Fluorophenyl)-3-(2-morpholino-2-(thiophen-3-yl)ethyl)urea
CID 44025357
1-(2-Methoxyethyl)-1-(thiophen-3-ylmethyl)-3-(2-(trifluoromethyl)phenyl)urea
CID 49676649
N-methyl-N-[[3-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]phenyl]methyl]acetamide
CID 71992685

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3886339) is N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is CZUMPYDVBNERKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O3S/c1-38-10-9-34(24(37)33-21-13-19(25(27,28)29)12-20(14-21)26(30,31)32)17-23(36)35(16-22-8-5-11-39-22)15-18-6-3-2-4-7-18/h2-8,11-14H,9-10,15-17H2,1H3,(H,33,37).
What are the key properties of N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 573.56 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3886339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).