N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide

C21H23F3N2O3 — CID 78858150

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
SMILESCC(NC(C)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23F3N2O3/c1-13(15-4-6-16(7-5-15)21(22,23)24)25-14(2)20(27)26-17-8-9-18-19(12-17)29-11-3-10-28-18/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyLUPZUKUQHMLWQZ-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.54
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide (PubChem CID 78858150) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
PubChem CID78858150
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
SMILESCC(NC(C)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23F3N2O3/c1-13(15-4-6-16(7-5-15)21(22,23)24)25-14(2)20(27)26-17-8-9-18-19(12-17)29-11-3-10-28-18/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyLUPZUKUQHMLWQZ-UHFFFAOYSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 112768810
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 112831466
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38884944
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
2-[1-(5-methylfuran-2-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 112771098
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 34124823
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51242253
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide (CID 78858150) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide is CC(NC(C)c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide?
The InChIKey is LUPZUKUQHMLWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-13(15-4-6-16(7-5-15)21(22,23)24)25-14(2)20(27)26-17-8-9-18-19(12-17)29-11-3-10-28-18/h4-9,12-14,25H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide has a molecular weight of 408.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide is sourced from PubChem (CID 78858150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).