(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

C25H34F3N5O5 — CID 25232579

IUPAC(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O3.C2HF3O2/c1-13(29)26-6-4-14(5-7-26)22(30)27-17-2-3-18(27)10-16(9-17)21(25)23(31)28-19(12-24)8-15-11-20(15)28;3-2(4,5)1(6)7/h14-21H,2-11,25H2,1H3;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1
InChIKeyLOZGOXAXTGRDFX-OZRXTATASA-N
MW541.57 g/mol
LogP1.49
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid

(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25232579) has the molecular formula C25H34F3N5O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25232579
Molecular FormulaC25H34F3N5O5
Molecular Weight541.57 g/mol
Exact Mass541.25
IUPAC Name(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC(C(=O)N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N5O3.C2HF3O2/c1-13(29)26-6-4-14(5-7-26)22(30)27-17-2-3-18(27)10-16(9-17)21(25)23(31)28-19(12-24)8-15-11-20(15)28;3-2(4,5)1(6)7/h14-21H,2-11,25H2,1H3;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1
InChIKeyLOZGOXAXTGRDFX-OZRXTATASA-N
XLogP1.49
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-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-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25232579) is (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-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-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(C(=O)N2C3CCC2CC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]4C[C@@H]42)C3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LOZGOXAXTGRDFX-OZRXTATASA-N. The full InChI is InChI=1S/C23H33N5O3.C2HF3O2/c1-13(29)26-6-4-14(5-7-26)22(30)27-17-2-3-18(27)10-16(9-17)21(25)23(31)28-19(12-24)8-15-11-20(15)28;3-2(4,5)1(6)7/h14-21H,2-11,25H2,1H3;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid?
(1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 541.57 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-[8-(1-acetylpiperidine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25232579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).