[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate

C16H17F6NO3S — CID 15895963

IUPAC[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC[C@@H](CSc1cccc(NC(=O)C(F)(F)F)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C16H17F6NO3S/c1-2-3-6-11(26-14(25)16(20,21)22)9-27-12-7-4-5-10(8-12)23-13(24)15(17,18)19/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyZVTQYVDNLLBAMB-NSHDSACASA-N
MW417.37 g/mol
LogP4.94
Rot. Bonds8

About [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 15895963) has the molecular formula C16H17F6NO3S and a molecular weight of 417.37 g/mol. Its IUPAC name is [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate
PubChem CID15895963
Molecular FormulaC16H17F6NO3S
Molecular Weight417.37 g/mol
Exact Mass417.08
IUPAC Name[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC[C@@H](CSc1cccc(NC(=O)C(F)(F)F)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C16H17F6NO3S/c1-2-3-6-11(26-14(25)16(20,21)22)9-27-12-7-4-5-10(8-12)23-13(24)15(17,18)19/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyZVTQYVDNLLBAMB-NSHDSACASA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate (CID 15895963) is [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate is CCCC[C@@H](CSc1cccc(NC(=O)C(F)(F)F)c1)OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZVTQYVDNLLBAMB-NSHDSACASA-N. The full InChI is InChI=1S/C16H17F6NO3S/c1-2-3-6-11(26-14(25)16(20,21)22)9-27-12-7-4-5-10(8-12)23-13(24)15(17,18)19/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 417.37 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylhexan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 15895963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).