(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate

C24H29F2N3O3 — CID 137372835

IUPAC(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1c(OC(=O)N2CCC(CCC(C)CNC(=O)c3ccc(F)cc3)CC2)ccnc1F
InChIInChI=1S/C24H29F2N3O3/c1-16(15-28-23(30)19-5-7-20(25)8-6-19)3-4-18-10-13-29(14-11-18)24(31)32-21-9-12-27-22(26)17(21)2/h5-9,12,16,18H,3-4,10-11,13-15H2,1-2H3,(H,28,30)
InChIKeyLBYURIGOTZJHKJ-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.73
Rot. Bonds7

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

(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (PubChem CID 137372835) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
PubChem CID137372835
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate
SMILESCc1c(OC(=O)N2CCC(CCC(C)CNC(=O)c3ccc(F)cc3)CC2)ccnc1F
InChIInChI=1S/C24H29F2N3O3/c1-16(15-28-23(30)19-5-7-20(25)8-6-19)3-4-18-10-13-29(14-11-18)24(31)32-21-9-12-27-22(26)17(21)2/h5-9,12,16,18H,3-4,10-11,13-15H2,1-2H3,(H,28,30)
InChIKeyLBYURIGOTZJHKJ-UHFFFAOYSA-N
XLogP4.73
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-4-yloxyethylamino)methyl]piperidin-1-yl]methanone
CID 138692459
[4-(4-Methoxy-pyridin-2-ylamino)-piperidin-1-yl]-phenyl-methanone
CID 11426929
(E)-N-[4-[1-(2-methoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 172448377
4-{[1-(2-Fluoro-5-methylbenzoyl)piperidin-4-yl]oxy}-3-methylpyridine
CID 100680430
6-fluoro-3-[(E)-3-(4-methoxy-3-pyridinyl)prop-2-enoyl]-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 162370067
(3-Methylphenyl){4-[2-(4-pyridyloxy)ethyl]piperidino}methanone
CID 53150934
4-{2-[1-(4-Methylbenzoyl)piperidin-4-YL]ethoxy}pyridine
CID 53150935
4-{2-[1-(2-Methylbenzoyl)piperidin-4-YL]ethoxy}pyridine
CID 53150965
(E)-N-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 172441984
3,4-difluoro-N-((1-isonicotinoylpiperidin-4-yl)methyl)benzamide
CID 71786465
(2S)-N-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-6-(4-methoxy-3-pyridinyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
CID 25107283
(3,5-Difluorophenyl)-[4-[(4-methoxy-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 53831308

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The IUPAC name of (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate (CID 137372835) is (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate.
What is the SMILES notation for (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The canonical SMILES for (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is Cc1c(OC(=O)N2CCC(CCC(C)CNC(=O)c3ccc(F)cc3)CC2)ccnc1F.
What is the InChIKey of (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
The InChIKey is LBYURIGOTZJHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-16(15-28-23(30)19-5-7-20(25)8-6-19)3-4-18-10-13-29(14-11-18)24(31)32-21-9-12-27-22(26)17(21)2/h5-9,12,16,18H,3-4,10-11,13-15H2,1-2H3,(H,28,30).
What are the key properties of (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate?
(2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methyl-4-pyridinyl) 4-[4-[(4-fluorobenzoyl)amino]-3-methylbutyl]piperidine-1-carboxylate is sourced from PubChem (CID 137372835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).