cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C19H15F3N2O6S — CID 59826684

IUPACcis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1)C(=O)O
InChIInChI=1S/C19H15F3N2O6S/c1-10-16(11-5-3-2-4-6-11)18(10,17(25)26)24-31(27,28)15-8-7-13(29-15)12-9-14(30-23-12)19(20,21)22/h2-10,16,24H,1H3,(H,25,26)/t10?,16-,18-/m0/s1
InChIKeyVPARUOKACJESLM-DTMQBDNJSA-N
MW456.40 g/mol
LogP3.49
Rot. Bonds6

About cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59826684) has the molecular formula C19H15F3N2O6S and a molecular weight of 456.40 g/mol. Its IUPAC name is cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59826684
Molecular FormulaC19H15F3N2O6S
Molecular Weight456.40 g/mol
Exact Mass456.06
IUPAC Namecis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1)C(=O)O
InChIInChI=1S/C19H15F3N2O6S/c1-10-16(11-5-3-2-4-6-11)18(10,17(25)26)24-31(27,28)15-8-7-13(29-15)12-9-14(30-23-12)19(20,21)22/h2-10,16,24H,1H3,(H,25,26)/t10?,16-,18-/m0/s1
InChIKeyVPARUOKACJESLM-DTMQBDNJSA-N
XLogP3.49
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59826684) is cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CC1[C@@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1)C(=O)O.
What is the InChIKey of cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is VPARUOKACJESLM-DTMQBDNJSA-N. The full InChI is InChI=1S/C19H15F3N2O6S/c1-10-16(11-5-3-2-4-6-11)18(10,17(25)26)24-31(27,28)15-8-7-13(29-15)12-9-14(30-23-12)19(20,21)22/h2-10,16,24H,1H3,(H,25,26)/t10?,16-,18-/m0/s1.
What are the key properties of cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 456.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59826684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).