(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

C24H29F2N3O3 — CID 137372889

IUPAC(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(F)cc3)CC2)c1F
InChIInChI=1S/C24H29F2N3O3/c1-16(2)14-21(29(15-30)20-6-4-19(25)5-7-20)18-9-12-28(13-10-18)24(31)32-22-8-11-27-17(3)23(22)26/h4-8,11,15-16,18,21H,9-10,12-14H2,1-3H3
InChIKeyVQJAPPANMASGQH-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.96
Rot. Bonds7

About (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate

(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372889) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372889
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(F)cc3)CC2)c1F
InChIInChI=1S/C24H29F2N3O3/c1-16(2)14-21(29(15-30)20-6-4-19(25)5-7-20)18-9-12-28(13-10-18)24(31)32-22-8-11-27-17(3)23(22)26/h4-8,11,15-16,18,21H,9-10,12-14H2,1-3H3
InChIKeyVQJAPPANMASGQH-UHFFFAOYSA-N
XLogP4.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372889) is (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is Cc1nccc(OC(=O)N2CCC(C(CC(C)C)N(C=O)c3ccc(F)cc3)CC2)c1F.
What is the InChIKey of (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is VQJAPPANMASGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-16(2)14-21(29(15-30)20-6-4-19(25)5-7-20)18-9-12-28(13-10-18)24(31)32-22-8-11-27-17(3)23(22)26/h4-8,11,15-16,18,21H,9-10,12-14H2,1-3H3.
What are the key properties of (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-methyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).