3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C21H23F3N2O — CID 67160968

IUPAC3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCCN1CCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2CC1
InChIInChI=1S/C21H23F3N2O/c1-2-26-11-9-16-5-6-18(13-17(16)10-12-26)20(27)25-14-15-3-7-19(8-4-15)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3,(H,25,27)
InChIKeyPVYBAEHLHXBRGI-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.06
Rot. Bonds4

About 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 67160968) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID67160968
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCCN1CCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2CC1
InChIInChI=1S/C21H23F3N2O/c1-2-26-11-9-16-5-6-18(13-17(16)10-12-26)20(27)25-14-15-3-7-19(8-4-15)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3,(H,25,27)
InChIKeyPVYBAEHLHXBRGI-UHFFFAOYSA-N
XLogP4.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide with MolForge

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Related Compounds

3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 25271454
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277930
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
[4-[(2,3-dihydro-1H-indene-5-carbonylamino)methyl]phenyl]methyl-diethylazanium
CID 8947914
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
methyl 4-[[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carbonyl]amino]methyl]benzoate
CID 67160419

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 67160968) is 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is CCN1CCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2CC1.
What is the InChIKey of 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is PVYBAEHLHXBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-2-26-11-9-16-5-6-18(13-17(16)10-12-26)20(27)25-14-15-3-7-19(8-4-15)21(22,23)24/h3-8,13H,2,9-12,14H2,1H3,(H,25,27).
What are the key properties of 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 67160968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).