trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C18H15F3N2O6S2 — CID 11155777

IUPACtrans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16+,17?/m1/s1
InChIKeyJJHSMXQBGAOHJF-JGCDQOMISA-N
MW476.45 g/mol
LogP2.41
Rot. Bonds6

About trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 11155777) has the molecular formula C18H15F3N2O6S2 and a molecular weight of 476.45 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID11155777
Molecular FormulaC18H15F3N2O6S2
Molecular Weight476.45 g/mol
Exact Mass476.03
IUPAC Nametrans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@@H]1c1ccccc1
InChIInChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16+,17?/m1/s1
InChIKeyJJHSMXQBGAOHJF-JGCDQOMISA-N
XLogP2.41
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-Phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 11488162
1-[[5-(4-Fluorophenyl)thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11774399
cis-(1S,3S)-2-methyl-3-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692264
(1S,2R)-2-methyl-2-phenyl-1-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692371
(1S,2R)-2-methyl-2-phenyl-1-[[5-[(E)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692372
cis-(1S,2S)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692782
cis-(1S,2S)-1-[[5-[5-(difluoromethyl)thiophen-2-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692803
cis-(1S,2S)-1-[[5-[5-(difluoromethyl)-1,2-thiazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692892
(1S,2R)-2-methyl-2-phenyl-1-[[5-[(Z)-3,3,3-trifluoroprop-1-enyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 59692901
trans-(1S,2R)-1-[[5-(3,4-difluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 59692933
cis-(1S,2S)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692975
(1S,2R)-2-phenyl-1-[[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
CID 67524091

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 11155777) is trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(C3=NOC(O)(C(F)(F)F)C3)s2)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JJHSMXQBGAOHJF-JGCDQOMISA-N. The full InChI is InChI=1S/C18H15F3N2O6S2/c19-18(20,21)17(26)9-12(22-29-17)13-6-7-14(30-13)31(27,28)23-16(15(24)25)8-11(16)10-4-2-1-3-5-10/h1-7,11,23,26H,8-9H2,(H,24,25)/t11-,16+,17?/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 476.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[[5-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11155777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).