2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C22H20F9N3O2 — CID 87897906

IUPAC2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(Oc1ccnc(CNc2c(F)ccc3c2CCN(C(=O)C(F)(F)F)CC3)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H20F9N3O2/c1-12(20(24,25)22(29,30)31)36-15-4-7-32-14(10-15)11-33-18-16-6-9-34(19(35)21(26,27)28)8-5-13(16)2-3-17(18)23/h2-4,7,10,12,33H,5-6,8-9,11H2,1H3
InChIKeyDLIRPRKXBGDJFZ-UHFFFAOYSA-N
MW529.40 g/mol
LogP5.29
Rot. Bonds6

About 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 87897906) has the molecular formula C22H20F9N3O2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID87897906
Molecular FormulaC22H20F9N3O2
Molecular Weight529.40 g/mol
Exact Mass529.14
IUPAC Name2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCC(Oc1ccnc(CNc2c(F)ccc3c2CCN(C(=O)C(F)(F)F)CC3)c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H20F9N3O2/c1-12(20(24,25)22(29,30)31)36-15-4-7-32-14(10-15)11-33-18-16-6-9-34(19(35)21(26,27)28)8-5-13(16)2-3-17(18)23/h2-4,7,10,12,33H,5-6,8-9,11H2,1H3
InChIKeyDLIRPRKXBGDJFZ-UHFFFAOYSA-N
XLogP5.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 87897906) is 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is CC(Oc1ccnc(CNc2c(F)ccc3c2CCN(C(=O)C(F)(F)F)CC3)c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is DLIRPRKXBGDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F9N3O2/c1-12(20(24,25)22(29,30)31)36-15-4-7-32-14(10-15)11-33-18-16-6-9-34(19(35)21(26,27)28)8-5-13(16)2-3-17(18)23/h2-4,7,10,12,33H,5-6,8-9,11H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 529.40 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-fluoro-6-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 87897906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).