3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide

C25H28F3N3O3 — CID 71716142

IUPAC3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide
SMILESNC(=O)CCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-5-3-4-18(16-19)17-23(33)31-14-10-24(11-15-31)9-13-30(12-8-22(29)32)20-6-1-2-7-21(20)34-24/h1-7,16H,8-15,17H2,(H2,29,32)
InChIKeyOCWISSSXZPEPKY-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.77
Rot. Bonds5

About 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide

3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide (PubChem CID 71716142) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide.

Molecular Properties

Compound Name3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide
PubChem CID71716142
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide
SMILESNC(=O)CCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21
InChIInChI=1S/C25H28F3N3O3/c26-25(27,28)19-5-3-4-18(16-19)17-23(33)31-14-10-24(11-15-31)9-13-30(12-8-22(29)32)20-6-1-2-7-21(20)34-24/h1-7,16H,8-15,17H2,(H2,29,32)
InChIKeyOCWISSSXZPEPKY-UHFFFAOYSA-N
XLogP3.77
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide 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 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide?
The IUPAC name of 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide (CID 71716142) is 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide.
What is the SMILES notation for 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide?
The canonical SMILES for 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide is NC(=O)CCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21.
What is the InChIKey of 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide?
The InChIKey is OCWISSSXZPEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c26-25(27,28)19-5-3-4-18(16-19)17-23(33)31-14-10-24(11-15-31)9-13-30(12-8-22(29)32)20-6-1-2-7-21(20)34-24/h1-7,16H,8-15,17H2,(H2,29,32).
What are the key properties of 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide?
3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide has a molecular weight of 475.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[2-[3-(trifluoromethyl)phenyl]acetyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-5-yl]propanamide is sourced from PubChem (CID 71716142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).