9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C20H28F3N5O5S — CID 155841423

IUPAC9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)CC21CCN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O3S.C2HF3O2/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24;3-2(4,5)1(6)7/h4,8-9H,3,5-7,10-14H2,1-2H3;(H,6,7)
InChIKeyLJRRPQLVRMFGQR-UHFFFAOYSA-N
MW507.54 g/mol
LogP1.21
Rot. Bonds3

About 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155841423) has the molecular formula C20H28F3N5O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID155841423
Molecular FormulaC20H28F3N5O5S
Molecular Weight507.54 g/mol
Exact Mass507.18
IUPAC Name9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)CC21CCN(C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O3S.C2HF3O2/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24;3-2(4,5)1(6)7/h4,8-9H,3,5-7,10-14H2,1-2H3;(H,6,7)
InChIKeyLJRRPQLVRMFGQR-UHFFFAOYSA-N
XLogP1.21
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155841423) is 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)CN(c1ncccn1)CC21CCN(C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is LJRRPQLVRMFGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3S.C2HF3O2/c1-3-27(25,26)23-11-5-17(6-12-23)13-22(16-19-8-4-9-20-16)14-18(17)7-10-21(2)15(18)24;3-2(4,5)1(6)7/h4,8-9H,3,5-7,10-14H2,1-2H3;(H,6,7).
What are the key properties of 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 507.54 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).