2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C21H19F7N2O — CID 86629648

IUPAC2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESC[C@H](Nc1c(C(F)(F)F)ccc2c1CCN(C(=O)C(F)(F)F)CC2)c1ccc(F)cc1
InChIInChI=1S/C21H19F7N2O/c1-12(13-2-5-15(22)6-3-13)29-18-16-9-11-30(19(31)21(26,27)28)10-8-14(16)4-7-17(18)20(23,24)25/h2-7,12,29H,8-11H2,1H3/t12-/m0/s1
InChIKeyXRVFAOYYDJPLLG-LBPRGKRZSA-N
MW448.38 g/mol
LogP5.51
Rot. Bonds3

About 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 86629648) has the molecular formula C21H19F7N2O and a molecular weight of 448.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID86629648
Molecular FormulaC21H19F7N2O
Molecular Weight448.38 g/mol
Exact Mass448.14
IUPAC Name2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESC[C@H](Nc1c(C(F)(F)F)ccc2c1CCN(C(=O)C(F)(F)F)CC2)c1ccc(F)cc1
InChIInChI=1S/C21H19F7N2O/c1-12(13-2-5-15(22)6-3-13)29-18-16-9-11-30(19(31)21(26,27)28)10-8-14(16)4-7-17(18)20(23,24)25/h2-7,12,29H,8-11H2,1H3/t12-/m0/s1
InChIKeyXRVFAOYYDJPLLG-LBPRGKRZSA-N
XLogP5.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 86629648) is 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is C[C@H](Nc1c(C(F)(F)F)ccc2c1CCN(C(=O)C(F)(F)F)CC2)c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is XRVFAOYYDJPLLG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F7N2O/c1-12(13-2-5-15(22)6-3-13)29-18-16-9-11-30(19(31)21(26,27)28)10-8-14(16)4-7-17(18)20(23,24)25/h2-7,12,29H,8-11H2,1H3/t12-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 448.38 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 86629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).