N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide

C21H22F3N3O4 — CID 34124823

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
SMILESCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-27(12-14-3-5-15(6-4-14)21(22,23)24)13-19(28)26-20(29)25-16-7-8-17-18(11-16)31-10-2-9-30-17/h3-8,11H,2,9-10,12-13H2,1H3,(H2,25,26,28,29)
InChIKeySJKYZOZERICGSV-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.65
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide (PubChem CID 34124823) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
PubChem CID34124823
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
SMILESCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4/c1-27(12-14-3-5-15(6-4-14)21(22,23)24)13-19(28)26-20(29)25-16-7-8-17-18(11-16)31-10-2-9-30-17/h3-8,11H,2,9-10,12-13H2,1H3,(H2,25,26,28,29)
InChIKeySJKYZOZERICGSV-UHFFFAOYSA-N
XLogP3.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 27218401
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 24508654
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2516111
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 26649194
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 18094312
2-[(4-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9251999
3-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911809
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24681096
N-(benzylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 27242893
2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
CID 27242913
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[cycloheptyl(methyl)amino]acetamide
CID 18127481
N-(2-chlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 4824789

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide (CID 34124823) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide is CN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCCO2)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide?
The InChIKey is SJKYZOZERICGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-27(12-14-3-5-15(6-4-14)21(22,23)24)13-19(28)26-20(29)25-16-7-8-17-18(11-16)31-10-2-9-30-17/h3-8,11H,2,9-10,12-13H2,1H3,(H2,25,26,28,29).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide has a molecular weight of 437.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide is sourced from PubChem (CID 34124823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).