[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

C25H25ClFN3OS — CID 118412266

IUPAC[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c(=S)c1C
InChIInChI=1S/C25H25ClFN3OS/c1-15-13-19(26)5-8-22(15)29-23-16(2)24(32)28-14-21(23)25(31)30-11-9-18(10-12-30)17-3-6-20(27)7-4-17/h3-8,13-14,18H,9-12H2,1-2H3,(H2,28,29,32)
InChIKeyOLQJYSZBJVWDDL-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.92
Rot. Bonds4

About [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 118412266) has the molecular formula C25H25ClFN3OS and a molecular weight of 470.01 g/mol. Its IUPAC name is [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID118412266
Molecular FormulaC25H25ClFN3OS
Molecular Weight470.01 g/mol
Exact Mass469.14
IUPAC Name[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cc(Cl)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c(=S)c1C
InChIInChI=1S/C25H25ClFN3OS/c1-15-13-19(26)5-8-22(15)29-23-16(2)24(32)28-14-21(23)25(31)30-11-9-18(10-12-30)17-3-6-20(27)7-4-17/h3-8,13-14,18H,9-12H2,1-2H3,(H2,28,29,32)
InChIKeyOLQJYSZBJVWDDL-UHFFFAOYSA-N
XLogP6.92
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412235
[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412613
(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412250
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 118430946
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
[5-(aminosulfonimidoyl)-4-chloro-3-(4-fluoro-2-methylanilino)-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 162670755
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 118412266) is [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1cc(Cl)ccc1Nc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c(=S)c1C.
What is the InChIKey of [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is OLQJYSZBJVWDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3OS/c1-15-13-19(26)5-8-22(15)29-23-16(2)24(32)28-14-21(23)25(31)30-11-9-18(10-12-30)17-3-6-20(27)7-4-17/h3-8,13-14,18H,9-12H2,1-2H3,(H2,28,29,32).
What are the key properties of [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
[4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 470.01 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118412266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).