[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

C19H24F3N3O5 — CID 25421348

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H24F3N3O5/c1-11-5-3-4-6-14(11)24-17(26)10-30-18(27)12(2)23-15-8-7-13(19(20,21)22)9-16(15)25(28)29/h7-9,11-12,14,23H,3-6,10H2,1-2H3,(H,24,26)/t11-,12-,14+/m0/s1
InChIKeyHTCCSKZTEHAQOX-SGMGOOAPSA-N
MW431.41 g/mol
LogP3.65
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 25421348) has the molecular formula C19H24F3N3O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
PubChem CID25421348
Molecular FormulaC19H24F3N3O5
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H24F3N3O5/c1-11-5-3-4-6-14(11)24-17(26)10-30-18(27)12(2)23-15-8-7-13(19(20,21)22)9-16(15)25(28)29/h7-9,11-12,14,23H,3-6,10H2,1-2H3,(H,24,26)/t11-,12-,14+/m0/s1
InChIKeyHTCCSKZTEHAQOX-SGMGOOAPSA-N
XLogP3.65
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3957200
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3663688
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8013496
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
(4-propanoylphenyl) (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7611719
[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 3249937

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate (CID 25421348) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is HTCCSKZTEHAQOX-SGMGOOAPSA-N. The full InChI is InChI=1S/C19H24F3N3O5/c1-11-5-3-4-6-14(11)24-17(26)10-30-18(27)12(2)23-15-8-7-13(19(20,21)22)9-16(15)25(28)29/h7-9,11-12,14,23H,3-6,10H2,1-2H3,(H,24,26)/t11-,12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 431.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 25421348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).