2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide

C21H23F3N2O3 — CID 87834074

IUPAC2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
SMILESO=C(CCCN(Cc1ccoc1)C(=O)C(F)(F)F)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26(13-15-7-11-29-14-15)10-1-2-19(27)18-4-3-16-5-8-25-9-6-17(16)12-18/h3-4,7,11-12,14,25H,1-2,5-6,8-10,13H2
InChIKeyVJYKFERNXCDBOD-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.52
Rot. Bonds7

About 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide

2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide (PubChem CID 87834074) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
PubChem CID87834074
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
SMILESO=C(CCCN(Cc1ccoc1)C(=O)C(F)(F)F)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26(13-15-7-11-29-14-15)10-1-2-19(27)18-4-3-16-5-8-25-9-6-17(16)12-18/h3-4,7,11-12,14,25H,1-2,5-6,8-10,13H2
InChIKeyVJYKFERNXCDBOD-UHFFFAOYSA-N
XLogP3.52
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide
CID 87833631
N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108455
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one;tris(2,2,2-trifluoroacetic acid)
CID 157288671
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 21108236
1-(2,3-dihydro-1H-indol-6-yl)-5,5,5-trifluoropentan-1-one
CID 116612013
N-(3-morpholin-4-ylpropyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108435
4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91080921
4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)pent-4-en-1-one
CID 114478071
1-(1-methyl-5H-1,4-diazepin-4-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione;2,2,2-trifluoroacetic acid
CID 69437079
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 69494973
1-(3-chlorophenyl)-3-[furan-3-ylmethyl(methyl)amino]propan-1-one
CID 62629534
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108451

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide (CID 87834074) is 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide is O=C(CCCN(Cc1ccoc1)C(=O)C(F)(F)F)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
The InChIKey is VJYKFERNXCDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)20(28)26(13-15-7-11-29-14-15)10-1-2-19(27)18-4-3-16-5-8-25-9-6-17(16)12-18/h3-4,7,11-12,14,25H,1-2,5-6,8-10,13H2.
What are the key properties of 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide?
2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide has a molecular weight of 408.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(furan-3-ylmethyl)-N-[4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butyl]acetamide is sourced from PubChem (CID 87834074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).