4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid

C24H22F3N3O4S — CID 118412792

IUPAC4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
SMILESCc1c(S(=O)(=O)O)ncc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1Nc1cc(F)ccc1F
InChIInChI=1S/C24H22F3N3O4S/c1-14-22(29-21-12-18(26)6-7-20(21)27)19(13-28-23(14)35(32,33)34)24(31)30-10-8-16(9-11-30)15-2-4-17(25)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,28,29)(H,32,33,34)
InChIKeyGRXIMCJRXAUKPU-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.82
Rot. Bonds5

About 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid

4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid (PubChem CID 118412792) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
PubChem CID118412792
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
SMILESCc1c(S(=O)(=O)O)ncc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1Nc1cc(F)ccc1F
InChIInChI=1S/C24H22F3N3O4S/c1-14-22(29-21-12-18(26)6-7-20(21)27)19(13-28-23(14)35(32,33)34)24(31)30-10-8-16(9-11-30)15-2-4-17(25)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,28,29)(H,32,33,34)
InChIKeyGRXIMCJRXAUKPU-UHFFFAOYSA-N
XLogP4.82
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
CID 118412574
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
[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]pyridine-2-sulfonamide
CID 118412752
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
4-(cyclohexylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonamide
CID 118412361
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412671
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
4-(2-fluoro-4-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412317
[4-(2-chloro-5-fluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412235

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid?
The IUPAC name of 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid (CID 118412792) is 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid.
What is the SMILES notation for 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid?
The canonical SMILES for 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid is Cc1c(S(=O)(=O)O)ncc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c1Nc1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid?
The InChIKey is GRXIMCJRXAUKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4S/c1-14-22(29-21-12-18(26)6-7-20(21)27)19(13-28-23(14)35(32,33)34)24(31)30-10-8-16(9-11-30)15-2-4-17(25)5-3-15/h2-7,12-13,16H,8-11H2,1H3,(H,28,29)(H,32,33,34).
What are the key properties of 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid?
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid has a molecular weight of 505.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid is sourced from PubChem (CID 118412792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).