(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone

C19H16Cl2F2N2O2S — CID 55956000

IUPAC(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C19H16Cl2F2N2O2S/c20-14-4-3-12(10-15(14)21)16(26)11-5-8-25(9-6-11)18(27)13-2-1-7-24-17(13)28-19(22)23/h1-4,7,10-11,19H,5-6,8-9H2
InChIKeyBOBBJLIHQDTAFG-UHFFFAOYSA-N
MW445.32 g/mol
LogP5.44
Rot. Bonds5

About (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone

(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone (PubChem CID 55956000) has the molecular formula C19H16Cl2F2N2O2S and a molecular weight of 445.32 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
PubChem CID55956000
Molecular FormulaC19H16Cl2F2N2O2S
Molecular Weight445.32 g/mol
Exact Mass444.03
IUPAC Name(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2cccnc2SC(F)F)CC1
InChIInChI=1S/C19H16Cl2F2N2O2S/c20-14-4-3-12(10-15(14)21)16(26)11-5-8-25(9-6-11)18(27)13-2-1-7-24-17(13)28-19(22)23/h1-4,7,10-11,19H,5-6,8-9H2
InChIKeyBOBBJLIHQDTAFG-UHFFFAOYSA-N
XLogP5.44
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.32
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 78806429
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78868278
[2-(difluoromethylsulfanyl)-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 55479260
N-(3-chloro-4-methylphenyl)-4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazine-1-carboxamide
CID 55969588
(3,4-dichlorophenyl)-[1-[2-(oxolan-2-ylmethylsulfanyl)benzoyl]piperidin-4-yl]methanone
CID 55956771
2-(4-chlorophenyl)-1-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 78882201
(3,4-dichlorophenyl)-[1-(2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carbonyl)piperidin-4-yl]methanone
CID 55979056
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 87042975
(3,4-dichlorophenyl)-[1-(2-pyridin-4-ylquinoline-4-carbonyl)piperidin-4-yl]methanone
CID 55955997
N-cyclopropyl-2-[4-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 78810204
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone (CID 55956000) is (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)c2cccnc2SC(F)F)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
The InChIKey is BOBBJLIHQDTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N2O2S/c20-14-4-3-12(10-15(14)21)16(26)11-5-8-25(9-6-11)18(27)13-2-1-7-24-17(13)28-19(22)23/h1-4,7,10-11,19H,5-6,8-9H2.
What are the key properties of (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone?
(3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone has a molecular weight of 445.32 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[1-[2-(difluoromethylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 55956000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).