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

C20H26F6N4O3 — CID 25231862

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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)N2CCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25F3N4O.C2HF3O2/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25;3-2(4,5)1(6)7/h10-16H,1-8,23H2;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1
InChIKeyUNCIRAFVMSVWJS-LRWWLWKGSA-N
MW484.44 g/mol
LogP2.66
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25231862) has the molecular formula C20H26F6N4O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25231862
Molecular FormulaC20H26F6N4O3
Molecular Weight484.44 g/mol
Exact Mass484.19
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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)N2CCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25F3N4O.C2HF3O2/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25;3-2(4,5)1(6)7/h10-16H,1-8,23H2;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1
InChIKeyUNCIRAFVMSVWJS-LRWWLWKGSA-N
XLogP2.66
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25231862) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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)N2CCC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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 UNCIRAFVMSVWJS-LRWWLWKGSA-N. The full InChI is InChI=1S/C18H25F3N4O.C2HF3O2/c19-18(20,21)3-4-24-12-1-2-13(24)7-11(6-12)16(23)17(26)25-14(9-22)5-10-8-15(10)25;3-2(4,5)1(6)7/h10-16H,1-8,23H2;(H,6,7)/t10-,11?,12?,13?,14+,15+,16+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 484.44 g/mol, XLogP of 2.66, 4 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-(3,3,3-trifluoropropyl)-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 25231862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).