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

C24H33F3N4O4 — CID 25232215

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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)N2C(=O)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N4O2.C2HF3O2/c23-12-18-8-14-11-19(14)26(18)22(28)20(24)15-9-16-6-7-17(10-15)25(16)21(27)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h13-20H,1-11,24H2;(H,6,7)/t14-,15?,16?,17?,18+,19+,20+;/m1./s1
InChIKeyNUSMGPPPWSTHBK-FFMZAKFTSA-N
MW498.55 g/mol
LogP2.81
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25232215) has the molecular formula C24H33F3N4O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25232215
Molecular FormulaC24H33F3N4O4
Molecular Weight498.55 g/mol
Exact Mass498.25
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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)N2C(=O)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N4O2.C2HF3O2/c23-12-18-8-14-11-19(14)26(18)22(28)20(24)15-9-16-6-7-17(10-15)25(16)21(27)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h13-20H,1-11,24H2;(H,6,7)/t14-,15?,16?,17?,18+,19+,20+;/m1./s1
InChIKeyNUSMGPPPWSTHBK-FFMZAKFTSA-N
XLogP2.81
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25232215) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)N2C(=O)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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 NUSMGPPPWSTHBK-FFMZAKFTSA-N. The full InChI is InChI=1S/C22H32N4O2.C2HF3O2/c23-12-18-8-14-11-19(14)26(18)22(28)20(24)15-9-16-6-7-17(10-15)25(16)21(27)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h13-20H,1-11,24H2;(H,6,7)/t14-,15?,16?,17?,18+,19+,20+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 498.55 g/mol, XLogP of 2.81, 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-(cyclohexanecarbonyl)-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 25232215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).