prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate

C24H27F3N2O4 — CID 101435417

IUPACprop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
SMILESC=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C24H27F3N2O4/c1-4-14-33-22(31)29-16-19(18-12-10-17(2)11-13-18)15-28-21(30)23(32-3,24(25,26)27)20-8-6-5-7-9-20/h4-13,19H,1,14-16H2,2-3H3,(H,28,30)(H,29,31)/t19-,23-/m1/s1
InChIKeyGWIDQJWGELGKPM-AUSIDOKSSA-N
MW464.48 g/mol
LogP4.21
Rot. Bonds10

About prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate

prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate (PubChem CID 101435417) has the molecular formula C24H27F3N2O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
PubChem CID101435417
Molecular FormulaC24H27F3N2O4
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Nameprop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate
SMILESC=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C24H27F3N2O4/c1-4-14-33-22(31)29-16-19(18-12-10-17(2)11-13-18)15-28-21(30)23(32-3,24(25,26)27)20-8-6-5-7-9-20/h4-13,19H,1,14-16H2,2-3H3,(H,28,30)(H,29,31)/t19-,23-/m1/s1
InChIKeyGWIDQJWGELGKPM-AUSIDOKSSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
Acetic acid cyclohexylcarbamoyl-p-tolyl-methyl ester
CID 651616
[2-(Cyclohexylamino)-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl] acetate
CID 3230486
2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 3142634
X 100
CID 19153
Acetamide, N-(2-dimethylaminoethyl)-2-ethoxy-N-methyl-2,2-diphenyl-, hydrochloride
CID 47075
Benzeneacetamide, alpha-ethoxy-alpha-phenyl-N-(2-(1-pyrrolidinyl)ethyl)-, monohydrochloride
CID 3047310
acs.jmedchem.1c00409_ST.567
CID 75029329
Cbz-Leu-Phe-CF3
CID 154732712
2-phenyl-2-(3-phenylpropoxy)-N-(3-phenylpropyl)butanamide
CID 11373377
[1-(1-Benzyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
CID 44459620

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate (CID 101435417) is prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate is C=CCOC(=O)NC[C@@H](CNC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
The InChIKey is GWIDQJWGELGKPM-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H27F3N2O4/c1-4-14-33-22(31)29-16-19(18-12-10-17(2)11-13-18)15-28-21(30)23(32-3,24(25,26)27)20-8-6-5-7-9-20/h4-13,19H,1,14-16H2,2-3H3,(H,28,30)(H,29,31)/t19-,23-/m1/s1.
What are the key properties of prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate?
prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate has a molecular weight of 464.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2R)-2-(4-methylphenyl)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propyl]carbamate is sourced from PubChem (CID 101435417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).