N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C27H35F6N3O5 — CID 139465153

About N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139465153) has the molecular formula C27H35F6N3O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 139465153
• Molecular Formula: C27H35F6N3O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(C1)CN(CCNC(C)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H33N3O.2C2HF3O2/c1-3-19(11-18-7-5-4-6-8-18)21-12-22(21)25-20-13-23(14-20)15-26(16-23)10-9-24-17(2)27;2*3-2(4,5)1(6)7/h4-8,11,20-22,25H,3,9-10,12-16H2,1-2H3,(H,24,27);2*(H,6,7)/b19-11+;;/t21-,22+;;/m1../s1
• InChIKey: IEQDUBIOPNFZEE-YYUGVGROSA-N
• XLogP: 4.33
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 139465153) is N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(C1)CN(CCNC(C)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IEQDUBIOPNFZEE-YYUGVGROSA-N. The full InChI is InChI=1S/C23H33N3O.2C2HF3O2/c1-3-19(11-18-7-5-4-6-8-18)21-12-22(21)25-20-13-23(14-20)15-26(16-23)10-9-24-17(2)27;2*3-2(4,5)1(6)7/h4-8,11,20-22,25H,3,9-10,12-16H2,1-2H3,(H,24,27);2*(H,6,7)/b19-11+;;/t21-,22+;;/m1../s1.

What are the key properties of N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 595.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139465153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).