[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate

C21H28Cl3NO3 — CID 121307792

IUPAC[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate
SMILESCC(C)C1CCC(C(=O)N[C@@H](COC(=O)C(Cl)(Cl)Cl)Cc2ccccc2)CC1
InChIInChI=1S/C21H28Cl3NO3/c1-14(2)16-8-10-17(11-9-16)19(26)25-18(12-15-6-4-3-5-7-15)13-28-20(27)21(22,23)24/h3-7,14,16-18H,8-13H2,1-2H3,(H,25,26)/t16?,17?,18-/m1/s1
InChIKeyJZPRTRDTKUOVDK-DAWZGUTISA-N
MW448.82 g/mol
LogP5.09
Rot. Bonds7

About [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate

[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate (PubChem CID 121307792) has the molecular formula C21H28Cl3NO3 and a molecular weight of 448.82 g/mol. Its IUPAC name is [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate
PubChem CID121307792
Molecular FormulaC21H28Cl3NO3
Molecular Weight448.82 g/mol
Exact Mass447.11
IUPAC Name[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate
SMILESCC(C)C1CCC(C(=O)N[C@@H](COC(=O)C(Cl)(Cl)Cl)Cc2ccccc2)CC1
InChIInChI=1S/C21H28Cl3NO3/c1-14(2)16-8-10-17(11-9-16)19(26)25-18(12-15-6-4-3-5-7-15)13-28-20(27)21(22,23)24/h3-7,14,16-18H,8-13H2,1-2H3,(H,25,26)/t16?,17?,18-/m1/s1
InChIKeyJZPRTRDTKUOVDK-DAWZGUTISA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate with MolForge

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Related Compounds

N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
[(2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 10139735
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
trans-(1R,4R)-N-[(2R)-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylcycloheptane-1-carboxamide
CID 143582761
N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332
(2S)-4-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 142848800
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
2,3,3-trideuterio-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 89062607
4-[(1-cyclopropyl-2-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673788
[3-(nitrooxymethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 118726960
N-(1-oxo-3-phenylpropan-2-yl)cyclopropanecarboxamide
CID 142081270

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate?
The IUPAC name of [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate (CID 121307792) is [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate?
The canonical SMILES for [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate is CC(C)C1CCC(C(=O)N[C@@H](COC(=O)C(Cl)(Cl)Cl)Cc2ccccc2)CC1.
What is the InChIKey of [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate?
The InChIKey is JZPRTRDTKUOVDK-DAWZGUTISA-N. The full InChI is InChI=1S/C21H28Cl3NO3/c1-14(2)16-8-10-17(11-9-16)19(26)25-18(12-15-6-4-3-5-7-15)13-28-20(27)21(22,23)24/h3-7,14,16-18H,8-13H2,1-2H3,(H,25,26)/t16?,17?,18-/m1/s1.
What are the key properties of [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate?
[(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate has a molecular weight of 448.82 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 121307792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).