methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

C20H29F3N3O2+ — CID 9286383

IUPACmethyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O2/c1-13-8-4-6-10-16(13)25-19(28)14(2)26(3)12-18(27)24-17-11-7-5-9-15(17)20(21,22)23/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,24,27)(H,25,28)/p+1/t13-,14+,16-/m0/s1
InChIKeyJIUZAHGNCXZNGB-LZWOXQAQSA-O
MW400.47 g/mol
LogP2.24
Rot. Bonds6

About methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium

methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 9286383) has the molecular formula C20H29F3N3O2+ and a molecular weight of 400.47 g/mol. Its IUPAC name is methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID9286383
Molecular FormulaC20H29F3N3O2+
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Namemethyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H28F3N3O2/c1-13-8-4-6-10-16(13)25-19(28)14(2)26(3)12-18(27)24-17-11-7-5-9-15(17)20(21,22)23/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,24,27)(H,25,28)/p+1/t13-,14+,16-/m0/s1
InChIKeyJIUZAHGNCXZNGB-LZWOXQAQSA-O
XLogP2.24
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 8559716
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197570
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943
N-[(1R,2R)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8559717
benzhydryl-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 2461411
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286355
2-[acetyl(cyclopentyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113159346
2-[methyl-(4-methylcyclohexyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51226770
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11933678
N'-(2-tert-butylphenyl)-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 124605766
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 11933094

Frequently Asked Questions

What is the IUPAC name of methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium (CID 9286383) is methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is C[C@H](C(=O)N[C@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is JIUZAHGNCXZNGB-LZWOXQAQSA-O. The full InChI is InChI=1S/C20H28F3N3O2/c1-13-8-4-6-10-16(13)25-19(28)14(2)26(3)12-18(27)24-17-11-7-5-9-15(17)20(21,22)23/h5,7,9,11,13-14,16H,4,6,8,10,12H2,1-3H3,(H,24,27)(H,25,28)/p+1/t13-,14+,16-/m0/s1.
What are the key properties of methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium?
methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 400.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 9286383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).