9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C21H28F3N3O3 — CID 118745345

IUPAC9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCN(CC2CC2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C19H27N3O.C2HF3O2/c23-18-19(22(13-10-20-18)15-17-6-7-17)8-11-21(12-9-19)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,17H,6-15H2,(H,20,23);(H,6,7)
InChIKeyJBKLJBLCQJWOQX-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.50
Rot. Bonds4

About 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 118745345) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118745345
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCCN(CC2CC2)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C19H27N3O.C2HF3O2/c23-18-19(22(13-10-20-18)15-17-6-7-17)8-11-21(12-9-19)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,17H,6-15H2,(H,20,23);(H,6,7)
InChIKeyJBKLJBLCQJWOQX-UHFFFAOYSA-N
XLogP2.50
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(4-Fluorobenzyl)-1,4'-bipiperidine-4'-carboxamide
CID 1830278
9-Benzyl-1-butyl-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
CID 10159217
N-cyclopropyl-1-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 24817484
N-cyclohexyl-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide
CID 24818914
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 16190537
3-[2-Oxo-2-(3-oxo-1-piperazinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone
CID 24794119
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2,4-difluorobenzyl)acetamide
CID 16189171
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2,5-difluorobenzyl)acetamide
CID 16189209
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2,3-difluorobenzyl)acetamide
CID 16192244
3,3-Dimethyl-4-[2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetyl]piperazin-2-one
CID 24791681
N-cyclohexyl-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 24791963
rac-9-Benzyl-1-butyl-3-isobutyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione hydrochloride
CID 10159218

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 118745345) is 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCCN(CC2CC2)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JBKLJBLCQJWOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.C2HF3O2/c23-18-19(22(13-10-20-18)15-17-6-7-17)8-11-21(12-9-19)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,17H,6-15H2,(H,20,23);(H,6,7).
What are the key properties of 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-(cyclopropylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).