1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

C21H23F3N2O6S — CID 25204240

IUPAC1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O6S/c1-14(21(22,23)24)31-20(28)25-10-7-16(8-11-25)32-17-9-12-26(19(27)13-17)15-3-5-18(6-4-15)33(2,29)30/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3
InChIKeyAWMFOLDPTPDUPV-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.17
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 25204240) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID25204240
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1)C(F)(F)F
InChIInChI=1S/C21H23F3N2O6S/c1-14(21(22,23)24)31-20(28)25-10-7-16(8-11-25)32-17-9-12-26(19(27)13-17)15-3-5-18(6-4-15)33(2,29)30/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3
InChIKeyAWMFOLDPTPDUPV-UHFFFAOYSA-N
XLogP3.17
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 25204240) is 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is AWMFOLDPTPDUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O6S/c1-14(21(22,23)24)31-20(28)25-10-7-16(8-11-25)32-17-9-12-26(19(27)13-17)15-3-5-18(6-4-15)33(2,29)30/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 488.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 25204240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).