3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one

C28H32FN3O3S — CID 25100321

IUPAC3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN3O3S/c1-31(20-22-5-13-27(30-19-22)23-7-11-26(12-8-23)36(2,34)35)25-15-17-32(18-16-25)28(33)14-6-21-3-9-24(29)10-4-21/h3-5,7-13,19,25H,6,14-18,20H2,1-2H3
InChIKeyVGKQDGFCAKBMLK-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.35
Rot. Bonds8

About 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one

3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one (PubChem CID 25100321) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one
PubChem CID25100321
Molecular FormulaC28H32FN3O3S
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC Name3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)CCc2ccc(F)cc2)CC1
InChIInChI=1S/C28H32FN3O3S/c1-31(20-22-5-13-27(30-19-22)23-7-11-26(12-8-23)36(2,34)35)25-15-17-32(18-16-25)28(33)14-6-21-3-9-24(29)10-4-21/h3-5,7-13,19,25H,6,14-18,20H2,1-2H3
InChIKeyVGKQDGFCAKBMLK-UHFFFAOYSA-N
XLogP4.35
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one (CID 25100321) is 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one is CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)CCc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is VGKQDGFCAKBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-31(20-22-5-13-27(30-19-22)23-7-11-26(12-8-23)36(2,34)35)25-15-17-32(18-16-25)28(33)14-6-21-3-9-24(29)10-4-21/h3-5,7-13,19,25H,6,14-18,20H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one?
3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 509.65 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 25100321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).