2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde

C24H22BrClFN3O — CID 118412152

IUPAC2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
SMILESCc1c(Cl)ncc(C2CC(c3ccc(F)cc3)CCN2C=O)c1Nc1ccc(Br)cc1
InChIInChI=1S/C24H22BrClFN3O/c1-15-23(29-20-8-4-18(25)5-9-20)21(13-28-24(15)26)22-12-17(10-11-30(22)14-31)16-2-6-19(27)7-3-16/h2-9,13-14,17,22H,10-12H2,1H3,(H,28,29)
InChIKeyABXXVSPSQNVMTL-UHFFFAOYSA-N
MW502.82 g/mol
LogP6.77
Rot. Bonds5

About 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde

2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde (PubChem CID 118412152) has the molecular formula C24H22BrClFN3O and a molecular weight of 502.82 g/mol. Its IUPAC name is 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
PubChem CID118412152
Molecular FormulaC24H22BrClFN3O
Molecular Weight502.82 g/mol
Exact Mass501.06
IUPAC Name2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde
SMILESCc1c(Cl)ncc(C2CC(c3ccc(F)cc3)CCN2C=O)c1Nc1ccc(Br)cc1
InChIInChI=1S/C24H22BrClFN3O/c1-15-23(29-20-8-4-18(25)5-9-20)21(13-28-24(15)26)22-12-17(10-11-30(22)14-31)16-2-6-19(27)7-3-16/h2-9,13-14,17,22H,10-12H2,1H3,(H,28,29)
InChIKeyABXXVSPSQNVMTL-UHFFFAOYSA-N
XLogP6.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The IUPAC name of 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde (CID 118412152) is 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde.
What is the SMILES notation for 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The canonical SMILES for 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde is Cc1c(Cl)ncc(C2CC(c3ccc(F)cc3)CCN2C=O)c1Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
The InChIKey is ABXXVSPSQNVMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClFN3O/c1-15-23(29-20-8-4-18(25)5-9-20)21(13-28-24(15)26)22-12-17(10-11-30(22)14-31)16-2-6-19(27)7-3-16/h2-9,13-14,17,22H,10-12H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde?
2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde has a molecular weight of 502.82 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoanilino)-6-chloro-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 118412152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).