(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid

C22H25F6N3O4S — CID 25233796

IUPAC(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESN[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F3N3O2S.C2HF3O2/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11,24H2;(H,6,7)/t13?,15?,16?,17-;/m0./s1
InChIKeyRFFWAHGNMLTJET-YEZWZCKYSA-N
MW541.51 g/mol
LogP3.58
Rot. Bonds3

About (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 25233796) has the molecular formula C22H25F6N3O4S and a molecular weight of 541.51 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID25233796
Molecular FormulaC22H25F6N3O4S
Molecular Weight541.51 g/mol
Exact Mass541.15
IUPAC Name(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESN[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24F3N3O2S.C2HF3O2/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11,24H2;(H,6,7)/t13?,15?,16?,17-;/m0./s1
InChIKeyRFFWAHGNMLTJET-YEZWZCKYSA-N
XLogP3.58
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid (CID 25233796) is (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid is N[C@H](C(=O)N1CCSC1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RFFWAHGNMLTJET-YEZWZCKYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S.C2HF3O2/c21-20(22,23)14-3-1-12(2-4-14)18(27)26-15-5-6-16(26)10-13(9-15)17(24)19(28)25-7-8-29-11-25;3-2(4,5)1(6)7/h1-4,13,15-17H,5-11,24H2;(H,6,7)/t13?,15?,16?,17-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 541.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,3-thiazolidin-3-yl)-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25233796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).