[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C19H27F3N3O3+ — CID 8642357

IUPAC[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N1CCCCCCC1
InChIInChI=1S/C19H26F3N3O3/c1-24(14-18(27)25-11-5-3-2-4-6-12-25)13-17(26)23-15-7-9-16(10-8-15)28-19(20,21)22/h7-10H,2-6,11-14H2,1H3,(H,23,26)/p+1
InChIKeyJVPSMWRVPURSPS-UHFFFAOYSA-O
MW402.44 g/mol
LogP1.83
Rot. Bonds6

About [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 8642357) has the molecular formula C19H27F3N3O3+ and a molecular weight of 402.44 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID8642357
Molecular FormulaC19H27F3N3O3+
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N1CCCCCCC1
InChIInChI=1S/C19H26F3N3O3/c1-24(14-18(27)25-11-5-3-2-4-6-12-25)13-17(26)23-15-7-9-16(10-8-15)28-19(20,21)22/h7-10H,2-6,11-14H2,1H3,(H,23,26)/p+1
InChIKeyJVPSMWRVPURSPS-UHFFFAOYSA-O
XLogP1.83
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium with MolForge

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Related Compounds

[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642248
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
[2-(methoxycarbonylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366371
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
methyl-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8001223
methyl-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8001225
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8819024
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8711428

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 8642357) is [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N1CCCCCCC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is JVPSMWRVPURSPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26F3N3O3/c1-24(14-18(27)25-11-5-3-2-4-6-12-25)13-17(26)23-15-7-9-16(10-8-15)28-19(20,21)22/h7-10H,2-6,11-14H2,1H3,(H,23,26)/p+1.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 402.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 8642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).