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

C25H32FN3O3 — CID 137372783

IUPAC(2,3-dimethyl-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)c1C
InChIInChI=1S/C25H32FN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3
InChIKeyLPTLWECQKKGTOI-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.13
Rot. Bonds7

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

(2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372783) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372783
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name(2,3-dimethyl-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)c1C
InChIInChI=1S/C25H32FN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3
InChIKeyLPTLWECQKKGTOI-UHFFFAOYSA-N
XLogP5.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Trifluoromethyl)phenyl 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 46880022
US11440922, Example 25
CID 137386214
N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791223
[4-(2-methylpropoxy)phenyl]methyl N-[(5-fluoro-2-pyridinyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
CID 163685225
(1-methylpiperidin-4-yl) N-[(5-fluoro-2-pyridinyl)methyl]-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 171051070
tert-butyl N-(5-chloro-2-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
CID 138984298
tert-butyl N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-(3-methylphenyl)carbamate
CID 132053398
tert-butyl N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-(3-methyl-5-morpholin-4-ylphenyl)carbamate
CID 132053595
1-(4-Fluorobenzyl)-2-isopropyl-4-[(4-methoxy-2-pyridinyl)methyl]-1,4-diazepane
CID 56917977
1-[(4-methoxypyridin-2-yl)methyl]quinolin-2(1H)-one
CID 72919616
3-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-N,N-dimethylaniline
CID 84591765
1-[4-[(2,3-Difluorophenyl)methyl]piperidin-1-yl]-2-(4-methoxy-2-pyridinyl)ethanone
CID 137995108

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate (CID 137372783) is (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2,3-dimethyl-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)c1C.
What is the InChIKey of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is LPTLWECQKKGTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-17(2)15-23(29(16-30)22-7-5-21(26)6-8-22)20-10-13-28(14-11-20)25(31)32-24-9-12-27-19(4)18(24)3/h5-9,12,16-17,20,23H,10-11,13-15H2,1-4H3.
What are the key properties of (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate?
(2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-pyridinyl) 4-[1-(4-fluoro-N-formylanilino)-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).