N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H21F3N2O4 — CID 55674063

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2Oc3ccccc3OC2C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O4/c1-3-26(20(28)21(22,23)24)12-14-7-6-8-15(11-14)25-19(27)18-13(2)29-16-9-4-5-10-17(16)30-18/h4-11,13,18H,3,12H2,1-2H3,(H,25,27)
InChIKeyXQIOMDBPOSUXFV-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.76
Rot. Bonds5

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 55674063) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID55674063
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2Oc3ccccc3OC2C)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O4/c1-3-26(20(28)21(22,23)24)12-14-7-6-8-15(11-14)25-19(27)18-13(2)29-16-9-4-5-10-17(16)30-18/h4-11,13,18H,3,12H2,1-2H3,(H,25,27)
InChIKeyXQIOMDBPOSUXFV-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120925553
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119732670
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
3-amino-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119732638
N-[3-(imidazol-1-ylmethyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43070906
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 43072108
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 55674063) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(Cc1cccc(NC(=O)C2Oc3ccccc3OC2C)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XQIOMDBPOSUXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-3-26(20(28)21(22,23)24)12-14-7-6-8-15(11-14)25-19(27)18-13(2)29-16-9-4-5-10-17(16)30-18/h4-11,13,18H,3,12H2,1-2H3,(H,25,27).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 422.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 55674063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).