N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide

C19H18ClF3N2O3 — CID 86861031

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
SMILESO=C(CNC(c1ccccc1)C(F)(F)F)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H18ClF3N2O3/c20-13-9-15-16(28-8-4-7-27-15)10-14(13)25-17(26)11-24-18(19(21,22)23)12-5-2-1-3-6-12/h1-3,5-6,9-10,18,24H,4,7-8,11H2,(H,25,26)
InChIKeySTDSNZGTBVZMNJ-UHFFFAOYSA-N
MW414.81 g/mol
LogP4.33
Rot. Bonds5

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide (PubChem CID 86861031) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
PubChem CID86861031
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
SMILESO=C(CNC(c1ccccc1)C(F)(F)F)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C19H18ClF3N2O3/c20-13-9-15-16(28-8-4-7-27-15)10-14(13)25-17(26)11-24-18(19(21,22)23)12-5-2-1-3-6-12/h1-3,5-6,9-10,18,24H,4,7-8,11H2,(H,25,26)
InChIKeySTDSNZGTBVZMNJ-UHFFFAOYSA-N
XLogP4.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
2-anilino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 37229265
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-phenylanilino)acetamide
CID 71943793
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 41163844
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958262
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 37223693
N-(3-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide
CID 86861058
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methylindol-1-yl)acetamide
CID 34276921
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 55467681
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide (CID 86861031) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide is O=C(CNC(c1ccccc1)C(F)(F)F)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
The InChIKey is STDSNZGTBVZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3/c20-13-9-15-16(28-8-4-7-27-15)10-14(13)25-17(26)11-24-18(19(21,22)23)12-5-2-1-3-6-12/h1-3,5-6,9-10,18,24H,4,7-8,11H2,(H,25,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide has a molecular weight of 414.81 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetamide is sourced from PubChem (CID 86861031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).