[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C17H24F3N4O4+ — CID 8642492

IUPAC[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCCNC(=O)[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N4O4/c1-4-21-16(27)11(2)22-14(25)9-24(3)10-15(26)23-12-5-7-13(8-6-12)28-17(18,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/p+1/t11-/m0/s1
InChIKeyDTYOWNMXTYUBDF-NSHDSACASA-O
MW405.40 g/mol
LogP-0.32
Rot. Bonds9

About [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 8642492) has the molecular formula C17H24F3N4O4+ and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID8642492
Molecular FormulaC17H24F3N4O4+
Molecular Weight405.40 g/mol
Exact Mass405.17
IUPAC Name[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESCCNC(=O)[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N4O4/c1-4-21-16(27)11(2)22-14(25)9-24(3)10-15(26)23-12-5-7-13(8-6-12)28-17(18,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/p+1/t11-/m0/s1
InChIKeyDTYOWNMXTYUBDF-NSHDSACASA-O
XLogP-0.32
TPSA100.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(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
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798
[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
(2R)-N-ethyl-2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]propanamide
CID 8752422
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642357
N-(cyanomethyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 90863717
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9102772
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366427
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642248

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 8642492) is [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is CCNC(=O)[C@H](C)NC(=O)C[NH+](C)CC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is DTYOWNMXTYUBDF-NSHDSACASA-O. The full InChI is InChI=1S/C17H23F3N4O4/c1-4-21-16(27)11(2)22-14(25)9-24(3)10-15(26)23-12-5-7-13(8-6-12)28-17(18,19)20/h5-8,11H,4,9-10H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)/p+1/t11-/m0/s1.
What are the key properties of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 405.40 g/mol, XLogP of -0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 8642492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).