methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate

C18H18F3NO2 — CID 118356487

IUPACmethyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(F)(F)F
InChIInChI=1S/C18H18F3NO2/c1-24-17(23)16(22-12-18(19,20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3/t16-/m0/s1
InChIKeyPSYBRIIGGRBBOB-INIZCTEOSA-N
MW337.34 g/mol
LogP3.59
Rot. Bonds6

About methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate

methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 118356487) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
PubChem CID118356487
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namemethyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(F)(F)F
InChIInChI=1S/C18H18F3NO2/c1-24-17(23)16(22-12-18(19,20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3/t16-/m0/s1
InChIKeyPSYBRIIGGRBBOB-INIZCTEOSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 154639209
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate (CID 118356487) is methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCC(F)(F)F.
What is the InChIKey of methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is PSYBRIIGGRBBOB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-24-17(23)16(22-12-18(19,20)21)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,22H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate?
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 337.34 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 118356487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).