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

C24H35F3N4O3 — CID 25231864

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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)N2CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O.C2HF3O2/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h14-21H,1-11,13,24H2;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1
InChIKeyMEZLDZOJQZHWAV-OZRXTATASA-N
MW484.56 g/mol
LogP3.28
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 25231864) has the molecular formula C24H35F3N4O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID25231864
Molecular FormulaC24H35F3N4O3
Molecular Weight484.56 g/mol
Exact Mass484.27
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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)N2CC1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O.C2HF3O2/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h14-21H,1-11,13,24H2;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1
InChIKeyMEZLDZOJQZHWAV-OZRXTATASA-N
XLogP3.28
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 25231864) is (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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)N2CC1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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 MEZLDZOJQZHWAV-OZRXTATASA-N. The full InChI is InChI=1S/C22H34N4O.C2HF3O2/c23-12-19-8-15-11-20(15)26(19)22(27)21(24)16-9-17-6-7-18(10-16)25(17)13-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h14-21H,1-11,13,24H2;(H,6,7)/t15-,16?,17?,18?,19+,20+,21+;/m1./s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[8-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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 484.56 g/mol, XLogP of 3.28, 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-(cyclohexylmethyl)-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 25231864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).