[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

C19H18F3NO3S — CID 134843092

IUPAC[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cccs1)c1ccccc1
InChIInChI=1S/C19H18F3NO3S/c20-19(21,22)17(25)23-18(15-10-6-12-27-15)11-5-4-9-14(18)26-16(24)13-7-2-1-3-8-13/h1-3,6-8,10,12,14H,4-5,9,11H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyPFBQCGWJFOHAFF-KDOFPFPSSA-N
MW397.42 g/mol
LogP4.42
Rot. Bonds4

About [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (PubChem CID 134843092) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
PubChem CID134843092
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cccs1)c1ccccc1
InChIInChI=1S/C19H18F3NO3S/c20-19(21,22)17(25)23-18(15-10-6-12-27-15)11-5-4-9-14(18)26-16(24)13-7-2-1-3-8-13/h1-3,6-8,10,12,14H,4-5,9,11H2,(H,23,25)/t14-,18+/m1/s1
InChIKeyPFBQCGWJFOHAFF-KDOFPFPSSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The IUPAC name of [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (CID 134843092) is [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is O=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cccs1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The InChIKey is PFBQCGWJFOHAFF-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c20-19(21,22)17(25)23-18(15-10-6-12-27-15)11-5-4-9-14(18)26-16(24)13-7-2-1-3-8-13/h1-3,6-8,10,12,14H,4-5,9,11H2,(H,23,25)/t14-,18+/m1/s1.
What are the key properties of [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
[(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate has a molecular weight of 397.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is sourced from PubChem (CID 134843092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).