methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate

C22H24ClF2NO4 — CID 167455658

IUPACmethyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C22H24ClF2NO4/c1-3-4-13-18(20(27)29-2)26-21(28)30-19(15-9-6-5-7-10-15)22(24,25)16-11-8-12-17(23)14-16/h5-12,14,18-19H,3-4,13H2,1-2H3,(H,26,28)/t18-,19?/m0/s1
InChIKeyUHXYSOGNQOZGRC-OYKVQYDMSA-N
MW439.89 g/mol
LogP5.63
Rot. Bonds9

About methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate

methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate (PubChem CID 167455658) has the molecular formula C22H24ClF2NO4 and a molecular weight of 439.89 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate
PubChem CID167455658
Molecular FormulaC22H24ClF2NO4
Molecular Weight439.89 g/mol
Exact Mass439.14
IUPAC Namemethyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate
SMILESCCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C22H24ClF2NO4/c1-3-4-13-18(20(27)29-2)26-21(28)30-19(15-9-6-5-7-10-15)22(24,25)16-11-8-12-17(23)14-16/h5-12,14,18-19H,3-4,13H2,1-2H3,(H,26,28)/t18-,19?/m0/s1
InChIKeyUHXYSOGNQOZGRC-OYKVQYDMSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate (CID 167455658) is methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate is CCCC[C@H](NC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate?
The InChIKey is UHXYSOGNQOZGRC-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H24ClF2NO4/c1-3-4-13-18(20(27)29-2)26-21(28)30-19(15-9-6-5-7-10-15)22(24,25)16-11-8-12-17(23)14-16/h5-12,14,18-19H,3-4,13H2,1-2H3,(H,26,28)/t18-,19?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate?
methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate has a molecular weight of 439.89 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoate is sourced from PubChem (CID 167455658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).