methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C19H30F3N3O3+2 — CID 8642217

IUPACmethyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H28F3N3O3/c1-14(2)10-25-8-9-27-17(12-25)11-24(3)13-18(26)23-15-4-6-16(7-5-15)28-19(20,21)22/h4-7,14,17H,8-13H2,1-3H3,(H,23,26)/p+2/t17-/m0/s1
InChIKeyMITWBSYGXQQVDF-KRWDZBQOSA-P
MW405.46 g/mol
LogP-0.02
Rot. Bonds8

About methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 8642217) has the molecular formula C19H30F3N3O3+2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID8642217
Molecular FormulaC19H30F3N3O3+2
Molecular Weight405.46 g/mol
Exact Mass405.22
IUPAC Namemethyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCC(C)C[NH+]1CCO[C@@H](C[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H28F3N3O3/c1-14(2)10-25-8-9-27-17(12-25)11-24(3)13-18(26)23-15-4-6-16(7-5-15)28-19(20,21)22/h4-7,14,17H,8-13H2,1-3H3,(H,23,26)/p+2/t17-/m0/s1
InChIKeyMITWBSYGXQQVDF-KRWDZBQOSA-P
XLogP-0.02
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9040335
methyl-[2-(4-methylanilino)-2-oxoethyl]-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9037716
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366235
(4-acetamidophenyl)methyl-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]azanium
CID 9268033
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9102772
[2-(methoxycarbonylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366371
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642492
[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366291
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[[(2S)-oxan-2-yl]methyl]azanium
CID 9252789
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798

Frequently Asked Questions

What is the IUPAC name of methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 8642217) is methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is CC(C)C[NH+]1CCO[C@@H](C[NH+](C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is MITWBSYGXQQVDF-KRWDZBQOSA-P. The full InChI is InChI=1S/C19H28F3N3O3/c1-14(2)10-25-8-9-27-17(12-25)11-24(3)13-18(26)23-15-4-6-16(7-5-15)28-19(20,21)22/h4-7,14,17H,8-13H2,1-3H3,(H,23,26)/p+2/t17-/m0/s1.
What are the key properties of methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 405.46 g/mol, XLogP of -0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 8642217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).