4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide

C26H30F6N4O2 — CID 121379013

IUPAC4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(C)CCC(Cc1ccccc1C(F)(F)F)(Nc1cccc2c1CCN(C(=O)C(F)(F)F)CC2)C(N)=O
InChIInChI=1S/C26H30F6N4O2/c1-35(2)15-12-24(22(33)37,16-18-6-3-4-8-20(18)25(27,28)29)34-21-9-5-7-17-10-13-36(14-11-19(17)21)23(38)26(30,31)32/h3-9,34H,10-16H2,1-2H3,(H2,33,37)
InChIKeyCDVKKMDHKUZWLU-UHFFFAOYSA-N
MW544.54 g/mol
LogP4.03
Rot. Bonds8

About 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide

4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 121379013) has the molecular formula C26H30F6N4O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID121379013
Molecular FormulaC26H30F6N4O2
Molecular Weight544.54 g/mol
Exact Mass544.23
IUPAC Name4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCN(C)CCC(Cc1ccccc1C(F)(F)F)(Nc1cccc2c1CCN(C(=O)C(F)(F)F)CC2)C(N)=O
InChIInChI=1S/C26H30F6N4O2/c1-35(2)15-12-24(22(33)37,16-18-6-3-4-8-20(18)25(27,28)29)34-21-9-5-7-17-10-13-36(14-11-19(17)21)23(38)26(30,31)32/h3-9,34H,10-16H2,1-2H3,(H2,33,37)
InChIKeyCDVKKMDHKUZWLU-UHFFFAOYSA-N
XLogP4.03
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

2,2,2-trifluoro-1-[6-[(2-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 87119095
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-(2,3-dihydroindol-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 55543965
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 121283305
tert-butyl 5-[[[2-(dimethylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121283441
1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 171924326
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273316
2-methyl-2-[2-(trifluoromethyl)anilino]propanamide
CID 62312755
7-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]-2,3-dihydroindole
CID 139021244
7-(dimethylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 4674354

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide (CID 121379013) is 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide is CN(C)CCC(Cc1ccccc1C(F)(F)F)(Nc1cccc2c1CCN(C(=O)C(F)(F)F)CC2)C(N)=O.
What is the InChIKey of 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is CDVKKMDHKUZWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N4O2/c1-35(2)15-12-24(22(33)37,16-18-6-3-4-8-20(18)25(27,28)29)34-21-9-5-7-17-10-13-36(14-11-19(17)21)23(38)26(30,31)32/h3-9,34H,10-16H2,1-2H3,(H2,33,37).
What are the key properties of 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide?
4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 544.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]-2-[[2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 121379013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).