[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone

C20H20Cl2F2N2OS — CID 58211000

IUPAC[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
SMILESCC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1
InChIInChI=1S/C20H20Cl2F2N2OS/c1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22/h2-4,9-11,15H,5-8,12H2,1H3
InChIKeyWLKXITYWKRWWLE-UHFFFAOYSA-N
MW445.36 g/mol
LogP6.19
Rot. Bonds5

About [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone

[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone (PubChem CID 58211000) has the molecular formula C20H20Cl2F2N2OS and a molecular weight of 445.36 g/mol. Its IUPAC name is [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
PubChem CID58211000
Molecular FormulaC20H20Cl2F2N2OS
Molecular Weight445.36 g/mol
Exact Mass444.06
IUPAC Name[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
SMILESCC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1
InChIInChI=1S/C20H20Cl2F2N2OS/c1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22/h2-4,9-11,15H,5-8,12H2,1H3
InChIKeyWLKXITYWKRWWLE-UHFFFAOYSA-N
XLogP6.19
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210563
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210974
[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211607
[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]-(4-propylpiperidin-1-yl)methanone
CID 58210629
azepan-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210813
(5-ethyl-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 71290322
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
5-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 166254894
1-[(3S)-3-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95846939
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 46032163
(6-bromo-3-pyridinyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 66462579

Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone (CID 58211000) is [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone is CC(F)(F)C1CCN(C(=O)c2cncc(CSc3c(Cl)cccc3Cl)c2)CC1.
What is the InChIKey of [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone?
The InChIKey is WLKXITYWKRWWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F2N2OS/c1-20(23,24)15-5-7-26(8-6-15)19(27)14-9-13(10-25-11-14)12-28-18-16(21)3-2-4-17(18)22/h2-4,9-11,15H,5-8,12H2,1H3.
What are the key properties of [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone?
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone has a molecular weight of 445.36 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58211000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).