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

C19H14F4N2O5S2 — CID 67525334

IUPACtrans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2cccc(F)c2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C19H14F4N2O5S2/c1-17(10-3-2-4-11(20)7-10)9-18(17,16(26)27)25-32(28,29)15-6-5-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyMTFYFNMACVCXEN-ROUUACIJSA-N
MW490.46 g/mol
LogP4.02
Rot. Bonds6

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

trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 67525334) has the molecular formula C19H14F4N2O5S2 and a molecular weight of 490.46 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-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-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID67525334
Molecular FormulaC19H14F4N2O5S2
Molecular Weight490.46 g/mol
Exact Mass490.03
IUPAC Nametrans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2cccc(F)c2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C19H14F4N2O5S2/c1-17(10-3-2-4-11(20)7-10)9-18(17,16(26)27)25-32(28,29)15-6-5-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyMTFYFNMACVCXEN-ROUUACIJSA-N
XLogP4.02
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-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-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 67525334) is trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-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-fluorophenyl)-2-methyl-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-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is C[C@@]1(c2cccc(F)c2)C[C@]1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is MTFYFNMACVCXEN-ROUUACIJSA-N. The full InChI is InChI=1S/C19H14F4N2O5S2/c1-17(10-3-2-4-11(20)7-10)9-18(17,16(26)27)25-32(28,29)15-6-5-13(31-15)12-8-14(30-24-12)19(21,22)23/h2-8,25H,9H2,1H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 490.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3-fluorophenyl)-2-methyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67525334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).