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

C23H26F3N3O3 — CID 137372902

IUPAC(2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2F)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H26F3N3O3/c1-15(2)13-19(29(14-30)18-5-3-17(24)4-6-18)16-8-11-28(12-9-16)23(31)32-20-7-10-27-22(26)21(20)25/h3-7,10,14-16,19H,8-9,11-13H2,1-2H3
InChIKeyWJZAKLDDXDZLDO-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.79
Rot. Bonds7

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

(2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372902) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372902
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name(2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
SMILESCC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2F)CC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C23H26F3N3O3/c1-15(2)13-19(29(14-30)18-5-3-17(24)4-6-18)16-8-11-28(12-9-16)23(31)32-20-7-10-27-22(26)21(20)25/h3-7,10,14-16,19H,8-9,11-13H2,1-2H3
InChIKeyWJZAKLDDXDZLDO-UHFFFAOYSA-N
XLogP4.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.79
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'}

Analyze (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

US10030012, Example 48
CID 78318147
Tert-butyl 4-(1-benzylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate
CID 68310422
(4-Fluorophenyl) 4-(4-pyridin-4-ylbutyl)piperidine-1-carboxylate
CID 59865064
tert-butyl N-(4-fluoro-3-methylphenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 132053369
tert-butyl N-(2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 132053613
(2-fluoro-4-pyridinyl) 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
CID 137372717
(2-fluoro-3-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372722
(5-fluoro-3-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372732
(2-fluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372772
(2-Fluoro-4-pyridinyl) 4-[1-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372774
(2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
CID 137372783
pyridin-4-yl 4-[cyclopropyl-(4-fluoro-N-formylanilino)methyl]piperidine-1-carboxylate
CID 137372798

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372902) is (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is CC(C)CC(C1CCN(C(=O)Oc2ccnc(F)c2F)CC1)N(C=O)c1ccc(F)cc1.
What is the InChIKey of (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is WJZAKLDDXDZLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-15(2)13-19(29(14-30)18-5-3-17(24)4-6-18)16-8-11-28(12-9-16)23(31)32-20-7-10-27-22(26)21(20)25/h3-7,10,14-16,19H,8-9,11-13H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).