2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H26F3N3O3 — CID 3697374

IUPAC2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCOCCC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N3O3/c1-2-13-29-14-8-19(28)26-10-5-9-25(11-12-26)15-18(27)24-17-7-4-3-6-16(17)20(21,22)23/h2-4,6-7H,1,5,8-15H2,(H,24,27)
InChIKeyICWNXUBPNBMGDO-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.77
Rot. Bonds8

About 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3697374) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3697374
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESC=CCOCCC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H26F3N3O3/c1-2-13-29-14-8-19(28)26-10-5-9-25(11-12-26)15-18(27)24-17-7-4-3-6-16(17)20(21,22)23/h2-4,6-7H,1,5,8-15H2,(H,24,27)
InChIKeyICWNXUBPNBMGDO-UHFFFAOYSA-N
XLogP2.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-[4-[3-(3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849605
N-[3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]propyl]furan-2-carboxamide
CID 27849332
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-[4-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3692227
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 3692236
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39933397
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3697374) is 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is C=CCOCCC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ICWNXUBPNBMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-2-13-29-14-8-19(28)26-10-5-9-25(11-12-26)15-18(27)24-17-7-4-3-6-16(17)20(21,22)23/h2-4,6-7H,1,5,8-15H2,(H,24,27).
What are the key properties of 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).