trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C20H18F3N3O5S2 — CID 67524712

IUPACtrans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCN(C)c1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)c1
InChIInChI=1S/C20H18F3N3O5S2/c1-26(2)12-5-3-4-11(8-12)13-10-19(13,18(27)28)25-33(29,30)17-7-6-15(32-17)14-9-16(31-24-14)20(21,22)23/h3-9,13,25H,10H2,1-2H3,(H,27,28)/t13-,19+/m0/s1
InChIKeyQRYYFCZYOMSEIA-ORAYPTAESA-N
MW501.51 g/mol
LogP3.78
Rot. Bonds7

About trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67524712) has the molecular formula C20H18F3N3O5S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67524712
Molecular FormulaC20H18F3N3O5S2
Molecular Weight501.51 g/mol
Exact Mass501.06
IUPAC Nametrans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCN(C)c1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)c1
InChIInChI=1S/C20H18F3N3O5S2/c1-26(2)12-5-3-4-11(8-12)13-10-19(13,18(27)28)25-33(29,30)17-7-6-15(32-17)14-9-16(31-24-14)20(21,22)23/h3-9,13,25H,10H2,1-2H3,(H,27,28)/t13-,19+/m0/s1
InChIKeyQRYYFCZYOMSEIA-ORAYPTAESA-N
XLogP3.78
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67524712) is trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CN(C)c1cccc([C@@H]2C[C@]2(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C(=O)O)c1.
What is the InChIKey of trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is QRYYFCZYOMSEIA-ORAYPTAESA-N. The full InChI is InChI=1S/C20H18F3N3O5S2/c1-26(2)12-5-3-4-11(8-12)13-10-19(13,18(27)28)25-33(29,30)17-7-6-15(32-17)14-9-16(31-24-14)20(21,22)23/h3-9,13,25H,10H2,1-2H3,(H,27,28)/t13-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[3-(dimethylamino)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67524712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).