3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane

C19H22Cl2FN3O2S — CID 145131872

IUPAC3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane
SMILESCF.CSNC(=O)c1ccc(OC2CCN(c3cncc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S.CH3F/c1-26-22-18(24)12-2-3-17(16(20)8-12)25-15-4-6-23(7-5-15)14-9-13(19)10-21-11-14;1-2/h2-3,8-11,15H,4-7H2,1H3,(H,22,24);1H3
InChIKeyWTWKIERPMWSARW-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.03
Rot. Bonds5

About 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane

3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane (PubChem CID 145131872) has the molecular formula C19H22Cl2FN3O2S and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane.

Molecular Properties

Compound Name3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane
PubChem CID145131872
Molecular FormulaC19H22Cl2FN3O2S
Molecular Weight446.38 g/mol
Exact Mass445.08
IUPAC Name3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane
SMILESCF.CSNC(=O)c1ccc(OC2CCN(c3cncc(Cl)c3)CC2)c(Cl)c1
InChIInChI=1S/C18H19Cl2N3O2S.CH3F/c1-26-22-18(24)12-2-3-17(16(20)8-12)25-15-4-6-23(7-5-15)14-9-13(19)10-21-11-14;1-2/h2-3,8-11,15H,4-7H2,1H3,(H,22,24);1H3
InChIKeyWTWKIERPMWSARW-UHFFFAOYSA-N
XLogP5.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-2-fluorobenzoic acid
CID 122485893
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
3-chloro-N-cyclopentyl-4-[1-[(2S)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 42114628
3-chloro-N-cyclopentyl-4-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzamide
CID 97271666
3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 42289513
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane?
The IUPAC name of 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane (CID 145131872) is 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane.
What is the SMILES notation for 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane?
The canonical SMILES for 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane is CF.CSNC(=O)c1ccc(OC2CCN(c3cncc(Cl)c3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane?
The InChIKey is WTWKIERPMWSARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S.CH3F/c1-26-22-18(24)12-2-3-17(16(20)8-12)25-15-4-6-23(7-5-15)14-9-13(19)10-21-11-14;1-2/h2-3,8-11,15H,4-7H2,1H3,(H,22,24);1H3.
What are the key properties of 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane?
3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane has a molecular weight of 446.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(5-chloro-3-pyridinyl)piperidin-4-yl]oxy-N-methylsulfanylbenzamide;fluoromethane is sourced from PubChem (CID 145131872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).