ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C27H28F3NO2 — CID 46837971

IUPACethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H28F3NO2/c1-3-33-26(32)18-25(23-14-16-24(17-15-23)27(28,29)30)31(19-21-10-6-4-7-11-21)20(2)22-12-8-5-9-13-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyGFPJXXZTKXCRTC-NLFFAJNJSA-N
MW455.52 g/mol
LogP6.96
Rot. Bonds9

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 46837971) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID46837971
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Nameethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C27H28F3NO2/c1-3-33-26(32)18-25(23-14-16-24(17-15-23)27(28,29)30)31(19-21-10-6-4-7-11-21)20(2)22-12-8-5-9-13-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyGFPJXXZTKXCRTC-NLFFAJNJSA-N
XLogP6.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-Benzylmethylphenidate
CID 52948224
Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
(R)-Ethyl 3-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)propanoate
CID 78324789
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
CID 14182339
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
CID 42628015
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Butaverine
CID 189889
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 46837971) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is GFPJXXZTKXCRTC-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H28F3NO2/c1-3-33-26(32)18-25(23-14-16-24(17-15-23)27(28,29)30)31(19-21-10-6-4-7-11-21)20(2)22-12-8-5-9-13-22/h4-17,20,25H,3,18-19H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 455.52 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 46837971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).