8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C23H29F3N4O3 — CID 118743773

IUPAC8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.C2HF3O2/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20;3-2(4,5)1(6)7/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyAYBMRVXWOPYUKC-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.96
Rot. Bonds4

About 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743773) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118743773
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O.C2HF3O2/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20;3-2(4,5)1(6)7/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyAYBMRVXWOPYUKC-UHFFFAOYSA-N
XLogP3.96
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118743773) is 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(CN2CCC3(CC2)CC(Nc2ncccn2)CO3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AYBMRVXWOPYUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.C2HF3O2/c1-16-10-17(2)12-18(11-16)14-25-8-4-21(5-9-25)13-19(15-26-21)24-20-22-6-3-7-23-20;3-2(4,5)1(6)7/h3,6-7,10-12,19H,4-5,8-9,13-15H2,1-2H3,(H,22,23,24);(H,6,7).
What are the key properties of 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 466.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylphenyl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).