5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid

C25H26FN3O4S — CID 118412574

IUPAC5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
SMILESCc1cccc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc(S(=O)(=O)O)c2C)c1
InChIInChI=1S/C25H26FN3O4S/c1-16-4-3-5-21(14-16)28-23-17(2)24(34(31,32)33)27-15-22(23)25(30)29-12-10-19(11-13-29)18-6-8-20(26)9-7-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,27,28)(H,31,32,33)
InChIKeyOTSZPTTXZAMWRO-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.85
Rot. Bonds5

About 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid

5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid (PubChem CID 118412574) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
PubChem CID118412574
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid
SMILESCc1cccc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc(S(=O)(=O)O)c2C)c1
InChIInChI=1S/C25H26FN3O4S/c1-16-4-3-5-21(14-16)28-23-17(2)24(34(31,32)33)27-15-22(23)25(30)29-12-10-19(11-13-29)18-6-8-20(26)9-7-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,27,28)(H,31,32,33)
InChIKeyOTSZPTTXZAMWRO-UHFFFAOYSA-N
XLogP4.85
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.85
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

4-(2,5-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonic acid
CID 118412792
4-(3-bromoanilino)-3-chloro-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412671
[6-chloro-4-(3-fluoroanilino)-5-methyl-3-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 118412730
4-(cyclohexylamino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methylpyridine-2-sulfonamide
CID 118412361
N-ethylsulfonyl-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-7-(3-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540620
3-chloro-4-(2,4-difluoroanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonic acid
CID 118412207
3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412552
3-chloro-5-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412379
[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-(2-fluoro-4-methylanilino)-5-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyridine-2-sulfonamide
CID 118412317

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid?
The IUPAC name of 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid (CID 118412574) is 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid is Cc1cccc(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc(S(=O)(=O)O)c2C)c1.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid?
The InChIKey is OTSZPTTXZAMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-16-4-3-5-21(14-16)28-23-17(2)24(34(31,32)33)27-15-22(23)25(30)29-12-10-19(11-13-29)18-6-8-20(26)9-7-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,27,28)(H,31,32,33).
What are the key properties of 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid?
5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid has a molecular weight of 483.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)piperidine-1-carbonyl]-3-methyl-4-(3-methylanilino)pyridine-2-sulfonic acid is sourced from PubChem (CID 118412574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).