3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde

C24H22F3N3OS — CID 118412273

IUPAC3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
SMILESCc1c(Nc2cc(F)ccc2F)c(C2CN(C=O)CCC2c2ccc(F)cc2)c[nH]c1=S
InChIInChI=1S/C24H22F3N3OS/c1-14-23(29-22-10-17(26)6-7-21(22)27)19(11-28-24(14)32)20-12-30(13-31)9-8-18(20)15-2-4-16(25)5-3-15/h2-7,10-11,13,18,20H,8-9,12H2,1H3,(H2,28,29,32)
InChIKeyIUIWTXXDKJAGCO-UHFFFAOYSA-N
MW457.52 g/mol
LogP5.94
Rot. Bonds5

About 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde

3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde (PubChem CID 118412273) has the molecular formula C24H22F3N3OS and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
PubChem CID118412273
Molecular FormulaC24H22F3N3OS
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
SMILESCc1c(Nc2cc(F)ccc2F)c(C2CN(C=O)CCC2c2ccc(F)cc2)c[nH]c1=S
InChIInChI=1S/C24H22F3N3OS/c1-14-23(29-22-10-17(26)6-7-21(22)27)19(11-28-24(14)32)20-12-30(13-31)9-8-18(20)15-2-4-16(25)5-3-15/h2-7,10-11,13,18,20H,8-9,12H2,1H3,(H2,28,29,32)
InChIKeyIUIWTXXDKJAGCO-UHFFFAOYSA-N
XLogP5.94
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.52
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The IUPAC name of 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde (CID 118412273) is 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde is Cc1c(Nc2cc(F)ccc2F)c(C2CN(C=O)CCC2c2ccc(F)cc2)c[nH]c1=S.
What is the InChIKey of 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The InChIKey is IUIWTXXDKJAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS/c1-14-23(29-22-10-17(26)6-7-21(22)27)19(11-28-24(14)32)20-12-30(13-31)9-8-18(20)15-2-4-16(25)5-3-15/h2-7,10-11,13,18,20H,8-9,12H2,1H3,(H2,28,29,32).
What are the key properties of 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde has a molecular weight of 457.52 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-difluoroanilino)-5-methyl-6-sulfanylidene-1H-pyridin-3-yl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 118412273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).