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

C24H22ClF2N3OS — CID 118412235

IUPAC[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1c(Nc2cc(F)ccc2Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S
InChIInChI=1S/C24H22ClF2N3OS/c1-14-22(29-21-12-18(27)6-7-20(21)25)19(13-28-23(14)32)24(31)30-10-8-16(9-11-30)15-2-4-17(26)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H2,28,29,32)
InChIKeyZEZZNWHXLLHJQV-UHFFFAOYSA-N
MW473.98 g/mol
LogP6.75
Rot. Bonds4

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

[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 118412235) has the molecular formula C24H22ClF2N3OS and a molecular weight of 473.98 g/mol. Its IUPAC name is [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID118412235
Molecular FormulaC24H22ClF2N3OS
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1c(Nc2cc(F)ccc2Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S
InChIInChI=1S/C24H22ClF2N3OS/c1-14-22(29-21-12-18(27)6-7-20(21)25)19(13-28-23(14)32)24(31)30-10-8-16(9-11-30)15-2-4-17(26)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H2,28,29,32)
InChIKeyZEZZNWHXLLHJQV-UHFFFAOYSA-N
XLogP6.75
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 56.75
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-(4-chloro-2-methylanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412266
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
(4-chloro-5-methyl-6-sulfanylidene-1H-pyridin-3-yl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412250
[4-(4-chloro-2-methylanilino)-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412613
3-chloro-4-(2-chloro-5-methylanilino)-1-cyclopropyl-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridin-2-one
CID 118430845
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
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
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 118412235) is [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1c(Nc2cc(F)ccc2Cl)c(C(=O)N2CCC(c3ccc(F)cc3)CC2)c[nH]c1=S.
What is the InChIKey of [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is ZEZZNWHXLLHJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3OS/c1-14-22(29-21-12-18(27)6-7-20(21)25)19(13-28-23(14)32)24(31)30-10-8-16(9-11-30)15-2-4-17(26)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H2,28,29,32).
What are the key properties of [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 473.98 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).