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

C22H24F3N3O3 — CID 4824567

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)16-3-1-4-18(13-16)28-9-7-27(8-10-28)15-21(29)26-17-5-6-19-20(14-17)31-12-2-11-30-19/h1,3-6,13-14H,2,7-12,15H2,(H,26,29)
InChIKeyCKWKFEUTCSGMTM-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.63
Rot. Bonds4

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 4824567) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID4824567
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24F3N3O3/c23-22(24,25)16-3-1-4-18(13-16)28-9-7-27(8-10-28)15-21(29)26-17-5-6-19-20(14-17)31-12-2-11-30-19/h1,3-6,13-14H,2,7-12,15H2,(H,26,29)
InChIKeyCKWKFEUTCSGMTM-UHFFFAOYSA-N
XLogP3.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 4824567) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is CKWKFEUTCSGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c23-22(24,25)16-3-1-4-18(13-16)28-9-7-27(8-10-28)15-21(29)26-17-5-6-19-20(14-17)31-12-2-11-30-19/h1,3-6,13-14H,2,7-12,15H2,(H,26,29).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 435.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 4824567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).