[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C20H20F3NO3 — CID 7838158

IUPAC[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C20H20F3NO3/c1-3-17(14-10-8-13(2)9-11-14)24-18(25)12-27-19(26)15-6-4-5-7-16(15)20(21,22)23/h4-11,17H,3,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyDWRLYFAHNRRSFV-KRWDZBQOSA-N
MW379.38 g/mol
LogP4.44
Rot. Bonds6

About [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7838158) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7838158
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESCC[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)c1ccc(C)cc1
InChIInChI=1S/C20H20F3NO3/c1-3-17(14-10-8-13(2)9-11-14)24-18(25)12-27-19(26)15-6-4-5-7-16(15)20(21,22)23/h4-11,17H,3,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyDWRLYFAHNRRSFV-KRWDZBQOSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864378
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 7795470
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859847
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662833
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812584
2-methoxy-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94014639
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723994
N-[(1S)-1-(4-methylphenyl)propyl]-2-phenoxyacetamide
CID 27754182

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7838158) is [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is CC[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)c1ccc(C)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is DWRLYFAHNRRSFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-3-17(14-10-8-13(2)9-11-14)24-18(25)12-27-19(26)15-6-4-5-7-16(15)20(21,22)23/h4-11,17H,3,12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 379.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).