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

C24H28F3N3O4 — CID 21108455

IUPACN-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccncc1)C(=O)CCC(=O)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O2.C2HF3O2/c1-2-25(16-17-7-11-23-12-8-17)22(27)6-5-21(26)20-4-3-18-9-13-24-14-10-19(18)15-20;3-2(4,5)1(6)7/h3-4,7-8,11-12,15,24H,2,5-6,9-10,13-14,16H2,1H3;(H,6,7)
InChIKeyQRKJPHCOUSJASL-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.41
Rot. Bonds7

About 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

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 (PubChem CID 21108455) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID21108455
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESCCN(Cc1ccncc1)C(=O)CCC(=O)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O2.C2HF3O2/c1-2-25(16-17-7-11-23-12-8-17)22(27)6-5-21(26)20-4-3-18-9-13-24-14-10-19(18)15-20;3-2(4,5)1(6)7/h3-4,7-8,11-12,15,24H,2,5-6,9-10,13-14,16H2,1H3;(H,6,7)
InChIKeyQRKJPHCOUSJASL-UHFFFAOYSA-N
XLogP3.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butan-1-one
CID 91080921
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
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
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-(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
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
CID 21108451
6-[ethyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 54876323
6-amino-N-ethyl-4,4-dimethyl-N-(pyridin-4-ylmethyl)hexanamide
CID 65292091
N-methyl-N-(1-methylpiperidin-4-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 58884651
4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-oxobutanamide
CID 60622864
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(Cc1ccncc1)C(=O)CCC(=O)c1ccc2c(c1)CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QRKJPHCOUSJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C2HF3O2/c1-2-25(16-17-7-11-23-12-8-17)22(27)6-5-21(26)20-4-3-18-9-13-24-14-10-19(18)15-20;3-2(4,5)1(6)7/h3-4,7-8,11-12,15,24H,2,5-6,9-10,13-14,16H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 479.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21108455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).