2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C21H31F3N4O3 — CID 155827994

IUPAC2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(CC1CCCC1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-21-13-9-20-17(21)15-22-10-6-19(7-11-22)8-12-23(18(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyUBIIRHSQILJVND-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.06
Rot. Bonds4

About 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155827994) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155827994
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC Name2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(CC1CCCC1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-21-13-9-20-17(21)15-22-10-6-19(7-11-22)8-12-23(18(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;(H,6,7)
InChIKeyUBIIRHSQILJVND-UHFFFAOYSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155827994) is 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CCN(CC1CCCC1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is UBIIRHSQILJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.C2HF3O2/c1-21-13-9-20-17(21)15-22-10-6-19(7-11-22)8-12-23(18(19)24)14-16-4-2-3-5-16;3-2(4,5)1(6)7/h9,13,16H,2-8,10-12,14-15H2,1H3;(H,6,7).
What are the key properties of 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).