methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C19H27F3N3O2+ — CID 9197570

IUPACmethyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H26F3N3O2/c1-11-6-4-5-7-14(11)24-19(27)12(2)25(3)10-16(26)23-15-9-8-13(20)17(21)18(15)22/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,23,26)(H,24,27)/p+1/t11-,12+,14+/m0/s1
InChIKeyQMFDJPSUTGHSST-OUCADQQQSA-O
MW386.44 g/mol
LogP1.64
Rot. Bonds6

About methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197570) has the molecular formula C19H27F3N3O2+ and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197570
Molecular FormulaC19H27F3N3O2+
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Namemethyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H26F3N3O2/c1-11-6-4-5-7-14(11)24-19(27)12(2)25(3)10-16(26)23-15-9-8-13(20)17(21)18(15)22/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,23,26)(H,24,27)/p+1/t11-,12+,14+/m0/s1
InChIKeyQMFDJPSUTGHSST-OUCADQQQSA-O
XLogP1.64
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9252943
methyl-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286383
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9036627
N-[(1S,2R)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 9197964
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551035
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propanamide
CID 11929401
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 2554905
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 11933678
(2S)-2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 11939545
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550192
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]azanium
CID 9123936

Frequently Asked Questions

What is the IUPAC name of methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197570) is methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+](C)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is QMFDJPSUTGHSST-OUCADQQQSA-O. The full InChI is InChI=1S/C19H26F3N3O2/c1-11-6-4-5-7-14(11)24-19(27)12(2)25(3)10-16(26)23-15-9-8-13(20)17(21)18(15)22/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,23,26)(H,24,27)/p+1/t11-,12+,14+/m0/s1.
What are the key properties of methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 386.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).