2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

C26H25F2N3O2S — CID 23936819

IUPAC2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1ncccc1C(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H25F2N3O2S/c27-22-9-8-20(16-23(22)28)30-24(32)17-34-25-21(7-4-12-29-25)26(33)31-13-10-19(11-14-31)15-18-5-2-1-3-6-18/h1-9,12,16,19H,10-11,13-15,17H2,(H,30,32)
InChIKeyOMHCIJSHFZSSMV-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.19
Rot. Bonds7

About 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 23936819) has the molecular formula C26H25F2N3O2S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID23936819
Molecular FormulaC26H25F2N3O2S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1ncccc1C(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H25F2N3O2S/c27-22-9-8-20(16-23(22)28)30-24(32)17-34-25-21(7-4-12-29-25)26(33)31-13-10-19(11-14-31)15-18-5-2-1-3-6-18/h1-9,12,16,19H,10-11,13-15,17H2,(H,30,32)
InChIKeyOMHCIJSHFZSSMV-UHFFFAOYSA-N
XLogP5.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46393626
2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 46393622
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
3-(4-benzylpiperidine-1-carbonyl)-1-[(2-fluorophenyl)methyl]-1,8-naphthyridin-2-one
CID 43996144
N-(3,4-difluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 763188
(4-benzylpiperidin-1-yl)-[2-(trifluoromethylsulfonyl)-3-pyridinyl]methanone
CID 47087921
[2-(4-benzylpiperidin-1-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441062
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
[2-(difluoromethylsulfanyl)-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 55479260
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
N-(3,4-difluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 31087396
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 23936819) is 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is O=C(CSc1ncccc1C(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is OMHCIJSHFZSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2S/c27-22-9-8-20(16-23(22)28)30-24(32)17-34-25-21(7-4-12-29-25)26(33)31-13-10-19(11-14-31)15-18-5-2-1-3-6-18/h1-9,12,16,19H,10-11,13-15,17H2,(H,30,32).
What are the key properties of 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 481.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-benzylpiperidine-1-carbonyl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 23936819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).