2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

C18H17ClF3N3O3 — CID 55617905

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-7-11(8-14-17(13)28-6-5-27-14)9-16(26)24-4-3-23-15-2-1-12(10-25-15)18(20,21)22/h1-2,7-8,10H,3-6,9H2,(H,23,25)(H,24,26)
InChIKeyKWSHCLWOMGJDLS-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.30
Rot. Bonds6

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 55617905) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
PubChem CID55617905
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
SMILESO=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H17ClF3N3O3/c19-13-7-11(8-14-17(13)28-6-5-27-14)9-16(26)24-4-3-23-15-2-1-12(10-25-15)18(20,21)22/h1-2,7-8,10H,3-6,9H2,(H,23,25)(H,24,26)
InChIKeyKWSHCLWOMGJDLS-UHFFFAOYSA-N
XLogP3.30
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26373641
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 134037611
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 41388533
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39046069
2-(2-chlorophenoxy)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide
CID 46423192
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-methoxy-4-pyridinyl)methyl]acetamide
CID 18155595
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
4-fluoro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 46423305

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide (CID 55617905) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCCNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is KWSHCLWOMGJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-13-7-11(8-14-17(13)28-6-5-27-14)9-16(26)24-4-3-23-15-2-1-12(10-25-15)18(20,21)22/h1-2,7-8,10H,3-6,9H2,(H,23,25)(H,24,26).
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 415.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 55617905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).