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

C23H27F2N3O3 — CID 137372772

IUPAC(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-20-7-10-26-22(25)14-20/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3
InChIKeyDGUJVYSDKVTNPK-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.65
Rot. Bonds7

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

(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372772) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372772
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-20-7-10-26-22(25)14-20/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3
InChIKeyDGUJVYSDKVTNPK-UHFFFAOYSA-N
XLogP4.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372772) is (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is CC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2)CC1)N(C=O)c1ccc(F)cc1.
What is the InChIKey of (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is DGUJVYSDKVTNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-16(2)13-21(28(15-29)19-5-3-18(24)4-6-19)17-8-11-27(12-9-17)23(30)31-20-7-10-26-22(25)14-20/h3-7,10,14-17,21H,8-9,11-13H2,1-2H3.
What are the key properties of (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).