(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C23H33F3N4O3 — CID 68772758

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O.C2HF3O2/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h13-20H,1-11,23H2;(H,6,7)/t13-,14?,16?,17?,18+,19+,20+;/m1./s1
InChIKeyGQWKDCUZCYGWPU-IAHJLCCXSA-N
MW470.54 g/mol
LogP3.04
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68772758) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68772758
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O.C2HF3O2/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h13-20H,1-11,23H2;(H,6,7)/t13-,14?,16?,17?,18+,19+,20+;/m1./s1
InChIKeyGQWKDCUZCYGWPU-IAHJLCCXSA-N
XLogP3.04
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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CID 66833381
CID 66833381

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 68772758) is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is GQWKDCUZCYGWPU-IAHJLCCXSA-N. The full InChI is InChI=1S/C21H32N4O.C2HF3O2/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h13-20H,1-11,23H2;(H,6,7)/t13-,14?,16?,17?,18+,19+,20+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 470.54 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68772758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).