[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate

C23H22F5N3O5S — CID 176933258

IUPAC[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c(F)cc1C1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C23H22F5N3O5S/c1-12-16(11-18(25)22(29-12)36-37(34,35)23(26,27)28)13-6-8-31(9-7-13)19-4-2-14(10-17(19)24)15-3-5-20(32)30-21(15)33/h2,4,10-11,13,15H,3,5-9H2,1H3,(H,30,32,33)
InChIKeyUGUFNGCAMZDSBZ-UHFFFAOYSA-N
MW547.50 g/mol
LogP3.80
Rot. Bonds5

About [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate

[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 176933258) has the molecular formula C23H22F5N3O5S and a molecular weight of 547.50 g/mol. Its IUPAC name is [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate
PubChem CID176933258
Molecular FormulaC23H22F5N3O5S
Molecular Weight547.50 g/mol
Exact Mass547.12
IUPAC Name[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c(F)cc1C1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C23H22F5N3O5S/c1-12-16(11-18(25)22(29-12)36-37(34,35)23(26,27)28)13-6-8-31(9-7-13)19-4-2-14(10-17(19)24)15-3-5-20(32)30-21(15)33/h2,4,10-11,13,15H,3,5-9H2,1H3,(H,30,32,33)
InChIKeyUGUFNGCAMZDSBZ-UHFFFAOYSA-N
XLogP3.80
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-[(ethenylamino)methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 178116403
[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]-4-methylpiperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 167463399
3-[4-[4-[[(4-aminocyclohexyl)methylamino]methyl]piperidin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 167463189
3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
CID 177364562
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175829694
3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 171598542
2-tert-butyl-1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
CID 175422737
3-(5-fluoro-2-methylquinolin-3-yl)piperidine-2,6-dione
CID 164563329
3-[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 170953722
tert-butyl N-[(3R,4R)-1-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-3-fluoropiperidin-4-yl]carbamate
CID 171598618
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079

Frequently Asked Questions

What is the IUPAC name of [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate (CID 176933258) is [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate is Cc1nc(OS(=O)(=O)C(F)(F)F)c(F)cc1C1CCN(c2ccc(C3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is UGUFNGCAMZDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N3O5S/c1-12-16(11-18(25)22(29-12)36-37(34,35)23(26,27)28)13-6-8-31(9-7-13)19-4-2-14(10-17(19)24)15-3-5-20(32)30-21(15)33/h2,4,10-11,13,15H,3,5-9H2,1H3,(H,30,32,33).
What are the key properties of [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate?
[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 547.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 176933258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).