2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C23H35F3N4O3 — CID 155845449

IUPAC2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4O.C2HF3O2/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25;3-2(4,5)1(6)7/h10,15,18H,2-9,11-14,16-17H2,1H3;(H,6,7)
InChIKeyKVNQHXSLNZZJTI-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.84
Rot. Bonds4

About 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845449) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155845449
Molecular FormulaC23H35F3N4O3
Molecular Weight472.55 g/mol
Exact Mass472.27
IUPAC Name2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4O.C2HF3O2/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25;3-2(4,5)1(6)7/h10,15,18H,2-9,11-14,16-17H2,1H3;(H,6,7)
InChIKeyKVNQHXSLNZZJTI-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155845449) is 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CCC(CC(=O)N3CCCC3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KVNQHXSLNZZJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.C2HF3O2/c1-23-15-10-22-19(23)17-24-13-8-21(9-14-24)6-4-18(5-7-21)16-20(26)25-11-2-3-12-25;3-2(4,5)1(6)7/h10,15,18H,2-9,11-14,16-17H2,1H3;(H,6,7).
What are the key properties of 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylimidazol-2-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).