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

C19H15F3N2O6S2 — CID 67525569

IUPACtrans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@H]1c1cccc(CO)c1
InChIInChI=1S/C19H15F3N2O6S2/c20-19(21,22)15-7-13(23-30-15)14-4-5-16(31-14)32(28,29)24-18(17(26)27)8-12(18)11-3-1-2-10(6-11)9-25/h1-7,12,24-25H,8-9H2,(H,26,27)/t12-,18+/m0/s1
InChIKeyAFBDIVHQBSYSPO-KPZWWZAWSA-N
MW488.47 g/mol
LogP3.20
Rot. Bonds7

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

trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67525569) has the molecular formula C19H15F3N2O6S2 and a molecular weight of 488.47 g/mol. Its IUPAC name is trans-(1R,2S)-2-[3-(hydroxymethyl)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-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67525569
Molecular FormulaC19H15F3N2O6S2
Molecular Weight488.47 g/mol
Exact Mass488.03
IUPAC Nametrans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@H]1c1cccc(CO)c1
InChIInChI=1S/C19H15F3N2O6S2/c20-19(21,22)15-7-13(23-30-15)14-4-5-16(31-14)32(28,29)24-18(17(26)27)8-12(18)11-3-1-2-10(6-11)9-25/h1-7,12,24-25H,8-9H2,(H,26,27)/t12-,18+/m0/s1
InChIKeyAFBDIVHQBSYSPO-KPZWWZAWSA-N
XLogP3.20
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[3-(hydroxymethyl)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-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67525569) is trans-(1R,2S)-2-[3-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)C[C@H]1c1cccc(CO)c1.
What is the InChIKey of trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is AFBDIVHQBSYSPO-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H15F3N2O6S2/c20-19(21,22)15-7-13(23-30-15)14-4-5-16(31-14)32(28,29)24-18(17(26)27)8-12(18)11-3-1-2-10(6-11)9-25/h1-7,12,24-25H,8-9H2,(H,26,27)/t12-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[3-(hydroxymethyl)phenyl]-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).