N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 21108451

IUPACN-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(8-9-21(25)23-15-16-4-2-1-3-5-16)19-7-6-17-10-12-22-13-11-18(17)14-19;3-2(4,5)1(6)7/h6-7,14,16,22H,1-5,8-13,15H2,(H,23,25);(H,6,7)
InChIKeyQHPAMVNDJJNZAE-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.67
Rot. Bonds6

About N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid

N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 21108451) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
PubChem CID21108451
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(8-9-21(25)23-15-16-4-2-1-3-5-16)19-7-6-17-10-12-22-13-11-18(17)14-19;3-2(4,5)1(6)7/h6-7,14,16,22H,1-5,8-13,15H2,(H,23,25);(H,6,7)
InChIKeyQHPAMVNDJJNZAE-UHFFFAOYSA-N
XLogP3.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108450
4-oxo-N-(oxolan-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108323
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-oxo-N-(2-pyrrolidin-1-ylethyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108350
4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide;2,2,2-trifluoroacetic acid
CID 167877196
4-oxo-N-piperidin-4-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;hydrochloride
CID 119390143
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 43065006
3-cyclohexyl-1-(7-methylidene-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl)propan-1-one
CID 145472183
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-fluorophenyl)-4-oxo-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119462905
4-oxo-N-(2-piperazin-1-ylethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 119448949
4-oxo-N-(4-phenylbutyl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;hydrochloride
CID 21108353

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid (CID 21108451) is N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid is O=C(CCC(=O)c1ccc2c(c1)CCNCC2)NCC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QHPAMVNDJJNZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-20(8-9-21(25)23-15-16-4-2-1-3-5-16)19-7-6-17-10-12-22-13-11-18(17)14-19;3-2(4,5)1(6)7/h6-7,14,16,22H,1-5,8-13,15H2,(H,23,25);(H,6,7).
What are the key properties of N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid?
N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21108451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).