N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide

C25H20BrF3N2O4 — CID 162357785

IUPACN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
SMILESO=C(NC1CCCc2cc(Br)ccc21)c1c(Oc2cccc(C(F)(F)F)c2)cnc2c1OCCO2
InChIInChI=1S/C25H20BrF3N2O4/c26-16-7-8-18-14(11-16)3-1-6-19(18)31-23(32)21-20(13-30-24-22(21)33-9-10-34-24)35-17-5-2-4-15(12-17)25(27,28)29/h2,4-5,7-8,11-13,19H,1,3,6,9-10H2,(H,31,32)
InChIKeyXRRFWPWGPMBOIY-UHFFFAOYSA-N
MW549.34 g/mol
LogP6.23
Rot. Bonds4

About N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide

N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide (PubChem CID 162357785) has the molecular formula C25H20BrF3N2O4 and a molecular weight of 549.34 g/mol. Its IUPAC name is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
PubChem CID162357785
Molecular FormulaC25H20BrF3N2O4
Molecular Weight549.34 g/mol
Exact Mass548.06
IUPAC NameN-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
SMILESO=C(NC1CCCc2cc(Br)ccc21)c1c(Oc2cccc(C(F)(F)F)c2)cnc2c1OCCO2
InChIInChI=1S/C25H20BrF3N2O4/c26-16-7-8-18-14(11-16)3-1-6-19(18)31-23(32)21-20(13-30-24-22(21)33-9-10-34-24)35-17-5-2-4-15(12-17)25(27,28)29/h2,4-5,7-8,11-13,19H,1,3,6,9-10H2,(H,31,32)
InChIKeyXRRFWPWGPMBOIY-UHFFFAOYSA-N
XLogP6.23
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.34
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide with MolForge

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Related Compounds

N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 168803267
N-(6-methylnaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 166859370
(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamic acid
CID 118139241
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 25477471
methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
fluoro 6-[3-(trifluoromethyl)phenoxy]furo[3,2-b]pyridine-7-carboxylate
CID 162385403
N-(2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357615
5-methoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777520
2,3,4,5,6-pentafluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71474180
3-phenoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4842813
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-N'-hydroxyoctanediamide
CID 155181426
4-bromo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450710

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide?
The IUPAC name of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide (CID 162357785) is N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide.
What is the SMILES notation for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide?
The canonical SMILES for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide is O=C(NC1CCCc2cc(Br)ccc21)c1c(Oc2cccc(C(F)(F)F)c2)cnc2c1OCCO2.
What is the InChIKey of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide?
The InChIKey is XRRFWPWGPMBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N2O4/c26-16-7-8-18-14(11-16)3-1-6-19(18)31-23(32)21-20(13-30-24-22(21)33-9-10-34-24)35-17-5-2-4-15(12-17)25(27,28)29/h2,4-5,7-8,11-13,19H,1,3,6,9-10H2,(H,31,32).
What are the key properties of N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide?
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide has a molecular weight of 549.34 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide is sourced from PubChem (CID 162357785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).