[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid

C15H15F3N2O2S — CID 67401009

IUPAC[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
SMILESCc1ncc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20(14(21)22)13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,21,22)/t9-,13-/m1/s1
InChIKeyRRLYITZFKCYFSI-NOZJJQNGSA-N
MW344.36 g/mol
LogP4.80
Rot. Bonds4

About [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid

[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid (PubChem CID 67401009) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
PubChem CID67401009
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid
SMILESCc1ncc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)s1
InChIInChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20(14(21)22)13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,21,22)/t9-,13-/m1/s1
InChIKeyRRLYITZFKCYFSI-NOZJJQNGSA-N
XLogP4.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid?
The IUPAC name of [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid (CID 67401009) is [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid?
The canonical SMILES for [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid is Cc1ncc([C@@H](N(C(=O)O)[C@H](C)c2ccccc2)C(F)(F)F)s1.
What is the InChIKey of [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid?
The InChIKey is RRLYITZFKCYFSI-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9(11-6-4-3-5-7-11)20(14(21)22)13(15(16,17)18)12-8-19-10(2)23-12/h3-9,13H,1-2H3,(H,21,22)/t9-,13-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid?
[(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid has a molecular weight of 344.36 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl]-[(1S)-2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethyl]carbamic acid is sourced from PubChem (CID 67401009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).