9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C18H26F6N2O3 — CID 155867470

IUPAC9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CC(F)(F)C3)CC2)N1CCF
InChIInChI=1S/C16H25F3N2O.C2HF3O2/c17-6-9-21-14(22)2-4-15(21)3-1-7-20(8-5-15)12-13-10-16(18,19)11-13;3-2(4,5)1(6)7/h13H,1-12H2;(H,6,7)
InChIKeyQOUCGMIZYRNJQO-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.48
Rot. Bonds4

About 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155867470) has the molecular formula C18H26F6N2O3 and a molecular weight of 432.41 g/mol. Its IUPAC name is 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155867470
Molecular FormulaC18H26F6N2O3
Molecular Weight432.41 g/mol
Exact Mass432.18
IUPAC Name9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CC(F)(F)C3)CC2)N1CCF
InChIInChI=1S/C16H25F3N2O.C2HF3O2/c17-6-9-21-14(22)2-4-15(21)3-1-7-20(8-5-15)12-13-10-16(18,19)11-13;3-2(4,5)1(6)7/h13H,1-12H2;(H,6,7)
InChIKeyQOUCGMIZYRNJQO-UHFFFAOYSA-N
XLogP3.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
1,9-bis(cyclohexylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681470
1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155868118
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155866022
9-(cyclohexylmethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131678839
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
1-benzyl-9-(cyclopropylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681152
8-(pyridin-2-ylmethyl)-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854522
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
9-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681092

Frequently Asked Questions

What is the IUPAC name of 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155867470) is 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(CC3CC(F)(F)C3)CC2)N1CCF.
What is the InChIKey of 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QOUCGMIZYRNJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O.C2HF3O2/c17-6-9-21-14(22)2-4-15(21)3-1-7-20(8-5-15)12-13-10-16(18,19)11-13;3-2(4,5)1(6)7/h13H,1-12H2;(H,6,7).
What are the key properties of 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).