(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone

C26H27F2N3O3S — CID 59718607

IUPAC(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C26H27F2N3O3S/c1-30(21-11-13-31(14-12-21)26(32)23-15-20(27)6-9-24(23)28)17-18-3-10-25(29-16-18)19-4-7-22(8-5-19)35(2,33)34/h3-10,15-16,21H,11-14,17H2,1-2H3
InChIKeyBIDBVMWMWKYBJH-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.17
Rot. Bonds6

About (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone

(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone (PubChem CID 59718607) has the molecular formula C26H27F2N3O3S and a molecular weight of 499.58 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone
PubChem CID59718607
Molecular FormulaC26H27F2N3O3S
Molecular Weight499.58 g/mol
Exact Mass499.17
IUPAC Name(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone
SMILESCN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C26H27F2N3O3S/c1-30(21-11-13-31(14-12-21)26(32)23-15-20(27)6-9-24(23)28)17-18-3-10-25(29-16-18)19-4-7-22(8-5-19)35(2,33)34/h3-10,15-16,21H,11-14,17H2,1-2H3
InChIKeyBIDBVMWMWKYBJH-UHFFFAOYSA-N
XLogP4.17
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone (CID 59718607) is (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone is CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)nc1)C1CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone?
The InChIKey is BIDBVMWMWKYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3S/c1-30(21-11-13-31(14-12-21)26(32)23-15-20(27)6-9-24(23)28)17-18-3-10-25(29-16-18)19-4-7-22(8-5-19)35(2,33)34/h3-10,15-16,21H,11-14,17H2,1-2H3.
What are the key properties of (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone?
(2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone has a molecular weight of 499.58 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 59718607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).