methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate

C29H23ClF4N2O2 — CID 58920881

IUPACmethyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H23ClF4N2O2/c1-38-27(37)25-10-6-5-9-20(25)17-36-28(16-19-7-3-2-4-8-19,26-12-11-23(30)18-35-26)21-13-22(29(32,33)34)15-24(31)14-21/h2-15,18,36H,16-17H2,1H3/t28-/m0/s1
InChIKeyCINJDIVNIIYVSQ-NDEPHWFRSA-N
MW542.96 g/mol
LogP6.96
Rot. Bonds8

About methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate

methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate (PubChem CID 58920881) has the molecular formula C29H23ClF4N2O2 and a molecular weight of 542.96 g/mol. Its IUPAC name is methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
PubChem CID58920881
Molecular FormulaC29H23ClF4N2O2
Molecular Weight542.96 g/mol
Exact Mass542.14
IUPAC Namemethyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H23ClF4N2O2/c1-38-27(37)25-10-6-5-9-20(25)17-36-28(16-19-7-3-2-4-8-19,26-12-11-23(30)18-35-26)21-13-22(29(32,33)34)15-24(31)14-21/h2-15,18,36H,16-17H2,1H3/t28-/m0/s1
InChIKeyCINJDIVNIIYVSQ-NDEPHWFRSA-N
XLogP6.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate (CID 58920881) is methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate?
The InChIKey is CINJDIVNIIYVSQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H23ClF4N2O2/c1-38-27(37)25-10-6-5-9-20(25)17-36-28(16-19-7-3-2-4-8-19,26-12-11-23(30)18-35-26)21-13-22(29(32,33)34)15-24(31)14-21/h2-15,18,36H,16-17H2,1H3/t28-/m0/s1.
What are the key properties of methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate?
methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate has a molecular weight of 542.96 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 58920881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).