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

C23H19ClF3N3O4S — CID 118412207

IUPAC3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
SMILESO=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1ccc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19ClF3N3O4S/c24-20-21(29-19-6-5-16(26)11-18(19)27)17(12-28-22(20)35(32,33)34)23(31)30-9-7-14(8-10-30)13-1-3-15(25)4-2-13/h1-6,11-12,14H,7-10H2,(H,28,29)(H,32,33,34)
InChIKeyGRWYMBDKWONPNJ-UHFFFAOYSA-N
MW525.94 g/mol
LogP5.16
Rot. Bonds5

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

3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid (PubChem CID 118412207) has the molecular formula C23H19ClF3N3O4S and a molecular weight of 525.94 g/mol. Its IUPAC name is 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid.

Molecular Properties

Compound Name3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
PubChem CID118412207
Molecular FormulaC23H19ClF3N3O4S
Molecular Weight525.94 g/mol
Exact Mass525.07
IUPAC Name3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
SMILESO=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1ccc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19ClF3N3O4S/c24-20-21(29-19-6-5-16(26)11-18(19)27)17(12-28-22(20)35(32,33)34)23(31)30-9-7-14(8-10-30)13-1-3-15(25)4-2-13/h1-6,11-12,14H,7-10H2,(H,28,29)(H,32,33,34)
InChIKeyGRWYMBDKWONPNJ-UHFFFAOYSA-N
XLogP5.16
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 55.16
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

3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412752
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412671
4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
[6-chloro-4-(4-chloro-2-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412213
3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-4-(2-methyl-4-nitroanilino)pyridine-2-sulfonamide
CID 118412635
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 118430946
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
CID 118412574
[6-chloro-4-(2-chloro-5-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412217
4-(2-fluoro-4-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412317
3-chloro-4-(5-chloro-2-methylanilino)-5-[3-(4-fluorophenyl)azetidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412421
4-(4-chloro-2,3-dimethylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412903
[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 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The IUPAC name of 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid (CID 118412207) is 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid.
What is the SMILES notation for 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The canonical SMILES for 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid is O=C(c1cnc(S(=O)(=O)O)c(Cl)c1Nc1ccc(F)cc1F)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
The InChIKey is GRWYMBDKWONPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S/c24-20-21(29-19-6-5-16(26)11-18(19)27)17(12-28-22(20)35(32,33)34)23(31)30-9-7-14(8-10-30)13-1-3-15(25)4-2-13/h1-6,11-12,14H,7-10H2,(H,28,29)(H,32,33,34).
What are the key properties of 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid?
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid has a molecular weight of 525.94 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid is sourced from PubChem (CID 118412207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).