1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H32F6N4O4 — CID 155840763

IUPAC1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CCCN2CC2CCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4.2C2HF3O2/c1-20-13-9-19-17(20)15-21-11-7-18(8-12-21)6-3-10-22(18)14-16-4-2-5-16;2*3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;2*(H,6,7)
InChIKeyFKRRDXAQRNOIRS-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.92
Rot. Bonds4

About 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840763) has the molecular formula C22H32F6N4O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840763
Molecular FormulaC22H32F6N4O4
Molecular Weight530.51 g/mol
Exact Mass530.23
IUPAC Name1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CCCN2CC2CCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4.2C2HF3O2/c1-20-13-9-19-17(20)15-21-11-7-18(8-12-21)6-3-10-22(18)14-16-4-2-5-16;2*3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;2*(H,6,7)
InChIKeyFKRRDXAQRNOIRS-UHFFFAOYSA-N
XLogP3.92
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155840763) is 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CCCN2CC2CCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FKRRDXAQRNOIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.2C2HF3O2/c1-20-13-9-19-17(20)15-21-11-7-18(8-12-21)6-3-10-22(18)14-16-4-2-5-16;2*3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).