1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O5S — CID 155825671

IUPAC1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3cccs3)CC2)N1Cc1ccncc1
InChIInChI=1S/C20H25N3OS.2C2HF3O2/c24-19-4-8-20(23(19)15-17-5-10-21-11-6-17)7-2-12-22(13-9-20)16-18-3-1-14-25-18;2*3-2(4,5)1(6)7/h1,3,5-6,10-11,14H,2,4,7-9,12-13,15-16H2;2*(H,6,7)
InChIKeyTVFXVVPPYDTPLH-UHFFFAOYSA-N
MW583.55 g/mol
LogP4.96
Rot. Bonds4

About 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825671) has the molecular formula C24H27F6N3O5S and a molecular weight of 583.55 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825671
Molecular FormulaC24H27F6N3O5S
Molecular Weight583.55 g/mol
Exact Mass583.16
IUPAC Name1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3cccs3)CC2)N1Cc1ccncc1
InChIInChI=1S/C20H25N3OS.2C2HF3O2/c24-19-4-8-20(23(19)15-17-5-10-21-11-6-17)7-2-12-22(13-9-20)16-18-3-1-14-25-18;2*3-2(4,5)1(6)7/h1,3,5-6,10-11,14H,2,4,7-9,12-13,15-16H2;2*(H,6,7)
InChIKeyTVFXVVPPYDTPLH-UHFFFAOYSA-N
XLogP4.96
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
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-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684
9-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131645106
1-[(4-fluorophenyl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681081
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131682387
8-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155848726

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155825671) is 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3cccs3)CC2)N1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TVFXVVPPYDTPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.2C2HF3O2/c24-19-4-8-20(23(19)15-17-5-10-21-11-6-17)7-2-12-22(13-9-20)16-18-3-1-14-25-18;2*3-2(4,5)1(6)7/h1,3,5-6,10-11,14H,2,4,7-9,12-13,15-16H2;2*(H,6,7).
What are the key properties of 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).