methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate

C20H19F6NO3 — CID 22859113

IUPACmethyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate
SMILESCOC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F6NO3/c1-29-18(28)10-27-17(14-5-3-2-4-6-14)12-30-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17,27H,10-12H2,1H3/t17-/m1/s1
InChIKeyWWNLLZQICPIZFH-QGZVFWFLSA-N
MW435.36 g/mol
LogP4.74
Rot. Bonds8

About methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate

methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate (PubChem CID 22859113) has the molecular formula C20H19F6NO3 and a molecular weight of 435.36 g/mol. Its IUPAC name is methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate
PubChem CID22859113
Molecular FormulaC20H19F6NO3
Molecular Weight435.36 g/mol
Exact Mass435.13
IUPAC Namemethyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate
SMILESCOC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H19F6NO3/c1-29-18(28)10-27-17(14-5-3-2-4-6-14)12-30-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17,27H,10-12H2,1H3/t17-/m1/s1
InChIKeyWWNLLZQICPIZFH-QGZVFWFLSA-N
XLogP4.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate?
The IUPAC name of methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate (CID 22859113) is methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate?
The canonical SMILES for methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate is COC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate?
The InChIKey is WWNLLZQICPIZFH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F6NO3/c1-29-18(28)10-27-17(14-5-3-2-4-6-14)12-30-11-13-7-15(19(21,22)23)9-16(8-13)20(24,25)26/h2-9,17,27H,10-12H2,1H3/t17-/m1/s1.
What are the key properties of methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate?
methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate has a molecular weight of 435.36 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]amino]acetate is sourced from PubChem (CID 22859113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).