N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide

C24H23F3N2O4 — CID 166859356

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide
SMILESCc1ccc(CCNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)[nH]c3c2OCCO3)c(C)c1
InChIInChI=1S/C24H23F3N2O4/c1-14-6-7-16(15(2)12-14)8-9-28-21(30)19-20-23(32-11-10-31-20)29-22(19)33-18-5-3-4-17(13-18)24(25,26)27/h3-7,12-13,29H,8-11H2,1-2H3,(H,28,30)
InChIKeyIGLGGGLMIYDFFV-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.19
Rot. Bonds6

About N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide

N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide (PubChem CID 166859356) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide
PubChem CID166859356
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide
SMILESCc1ccc(CCNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)[nH]c3c2OCCO3)c(C)c1
InChIInChI=1S/C24H23F3N2O4/c1-14-6-7-16(15(2)12-14)8-9-28-21(30)19-20-23(32-11-10-31-20)29-22(19)33-18-5-3-4-17(13-18)24(25,26)27/h3-7,12-13,29H,8-11H2,1-2H3,(H,28,30)
InChIKeyIGLGGGLMIYDFFV-UHFFFAOYSA-N
XLogP5.19
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
CID 157036898
N-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9049975
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
CID 162357593
3-[2-methyl-4-[3-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]phenoxy]phenyl]propanoic acid
CID 58853811
N-(6-methylnaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 166859370
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954
2-bromo-N-[2-(2,4-dimethylphenyl)ethyl]acetamide
CID 82109034
3-[2-methyl-4-[2-[2-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 58853567
methyl N-[2-(2,4-dimethylphenyl)ethyl]carbamate
CID 110787753
N-(2-benzamidoethyl)-3-[3-(trifluoromethyl)phenoxy]benzamide
CID 38231454
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide (CID 166859356) is N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide is Cc1ccc(CCNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)[nH]c3c2OCCO3)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide?
The InChIKey is IGLGGGLMIYDFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-14-6-7-16(15(2)12-14)8-9-28-21(30)19-20-23(32-11-10-31-20)29-22(19)33-18-5-3-4-17(13-18)24(25,26)27/h3-7,12-13,29H,8-11H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide?
N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-6-[3-(trifluoromethyl)phenoxy]-3,5-dihydro-2H-[1,4]dioxino[2,3-b]pyrrole-7-carboxamide is sourced from PubChem (CID 166859356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).