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

C23H24F6N4O4S — CID 25233794

IUPAC(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S.C2HF3O2/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25;3-2(4,5)1(6)7/h1-4,13,15-18H,5-8,10-11,26H2;(H,6,7)/t13?,15?,16?,17-,18-;/m0./s1
InChIKeyWYPNZNGUKIXIQS-HIOQWTLUSA-N
MW566.52 g/mol
LogP3.47
Rot. Bonds3

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

(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25233794) has the molecular formula C23H24F6N4O4S and a molecular weight of 566.52 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25233794
Molecular FormulaC23H24F6N4O4S
Molecular Weight566.52 g/mol
Exact Mass566.14
IUPAC Name(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F3N4O2S.C2HF3O2/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25;3-2(4,5)1(6)7/h1-4,13,15-18H,5-8,10-11,26H2;(H,6,7)/t13?,15?,16?,17-,18-;/m0./s1
InChIKeyWYPNZNGUKIXIQS-HIOQWTLUSA-N
XLogP3.47
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 25233794) is (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@H]1CSCN1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WYPNZNGUKIXIQS-HIOQWTLUSA-N. The full InChI is InChI=1S/C21H23F3N4O2S.C2HF3O2/c22-21(23,24)14-3-1-12(2-4-14)19(29)28-15-5-6-16(28)8-13(7-15)18(26)20(30)27-11-31-10-17(27)9-25;3-2(4,5)1(6)7/h1-4,13,15-18H,5-8,10-11,26H2;(H,6,7)/t13?,15?,16?,17-,18-;/m0./s1.
What are the key properties of (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
(4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 566.52 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25233794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).