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

C20H17F3N2O5S2 — CID 59692451

IUPACtrans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C20H17F3N2O5S2/c1-11-18(2,12-6-4-3-5-7-12)19(11,17(26)27)25-32(28,29)16-9-8-14(31-16)13-10-15(30-24-13)20(21,22)23/h3-11,25H,1-2H3,(H,26,27)/t11?,18-,19-/m1/s1
InChIKeyQUFTVVHKQAXNGL-CDDDFZJFSA-N
MW486.49 g/mol
LogP4.13
Rot. Bonds6

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

trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692451) has the molecular formula C20H17F3N2O5S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692451
Molecular FormulaC20H17F3N2O5S2
Molecular Weight486.49 g/mol
Exact Mass486.05
IUPAC Nametrans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C20H17F3N2O5S2/c1-11-18(2,12-6-4-3-5-7-12)19(11,17(26)27)25-32(28,29)16-9-8-14(31-16)13-10-15(30-24-13)20(21,22)23/h3-11,25H,1-2H3,(H,26,27)/t11?,18-,19-/m1/s1
InChIKeyQUFTVVHKQAXNGL-CDDDFZJFSA-N
XLogP4.13
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2R)-2,3-dimethyl-2-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-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692451) is trans-(1S,2R)-2,3-dimethyl-2-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-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CC1[C@](C)(c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is QUFTVVHKQAXNGL-CDDDFZJFSA-N. The full InChI is InChI=1S/C20H17F3N2O5S2/c1-11-18(2,12-6-4-3-5-7-12)19(11,17(26)27)25-32(28,29)16-9-8-14(31-16)13-10-15(30-24-13)20(21,22)23/h3-11,25H,1-2H3,(H,26,27)/t11?,18-,19-/m1/s1.
What are the key properties of trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2,3-dimethyl-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).