(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

C26H28FN3O4S — CID 25101689

IUPAC(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-29(22-13-15-30(16-14-22)26(31)34-23-8-6-21(27)7-9-23)18-19-3-12-25(28-17-19)20-4-10-24(11-5-20)35(2,32)33/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyCQWSEYYCBIDZAJ-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.39
Rot. Bonds6

About (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate

(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 25101689) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
PubChem CID25101689
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H28FN3O4S/c1-29(22-13-15-30(16-14-22)26(31)34-23-8-6-21(27)7-9-23)18-19-3-12-25(28-17-19)20-4-10-24(11-5-20)35(2,32)33/h3-12,17,22H,13-16,18H2,1-2H3
InChIKeyCQWSEYYCBIDZAJ-UHFFFAOYSA-N
XLogP4.39
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate (CID 25101689) is (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)Oc2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is CQWSEYYCBIDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-29(22-13-15-30(16-14-22)26(31)34-23-8-6-21(27)7-9-23)18-19-3-12-25(28-17-19)20-4-10-24(11-5-20)35(2,32)33/h3-12,17,22H,13-16,18H2,1-2H3.
What are the key properties of (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate?
(4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25101689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).