N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H17ClF3N3O3 — CID 26373641

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O3/c19-13-9-12(18(20,21)22)10-25-17(13)24-4-3-23-16(26)8-11-1-2-14-15(7-11)28-6-5-27-14/h1-2,7,9-10H,3-6,8H2,(H,23,26)(H,24,25)
InChIKeyZANPXUOUTTXJMS-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.30
Rot. Bonds6

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 26373641) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID26373641
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H17ClF3N3O3/c19-13-9-12(18(20,21)22)10-25-17(13)24-4-3-23-16(26)8-11-1-2-14-15(7-11)28-6-5-27-14/h1-2,7,9-10H,3-6,8H2,(H,23,26)(H,24,25)
InChIKeyZANPXUOUTTXJMS-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 26373641) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)NCCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is ZANPXUOUTTXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3/c19-13-9-12(18(20,21)22)10-25-17(13)24-4-3-23-16(26)8-11-1-2-14-15(7-11)28-6-5-27-14/h1-2,7,9-10H,3-6,8H2,(H,23,26)(H,24,25).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)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 N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 26373641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).