butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate

C23H30F2N2O4 — CID 91737604

IUPACbutyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C23H30F2N2O4/c1-2-3-14-31-23(30)17-8-12-26(13-9-17)21(28)16-6-10-27(11-7-16)22(29)19-5-4-18(24)15-20(19)25/h4-5,15-17H,2-3,6-14H2,1H3
InChIKeyVZDSJQKMPHEYRF-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.40
Rot. Bonds6

About butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate

butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 91737604) has the molecular formula C23H30F2N2O4 and a molecular weight of 436.50 g/mol. Its IUPAC name is butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID91737604
Molecular FormulaC23H30F2N2O4
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Namebutyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1
InChIInChI=1S/C23H30F2N2O4/c1-2-3-14-31-23(30)17-8-12-26(13-9-17)21(28)16-6-10-27(11-7-16)22(29)19-5-4-18(24)15-20(19)25/h4-5,15-17H,2-3,6-14H2,1H3
InChIKeyVZDSJQKMPHEYRF-UHFFFAOYSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
CID 91717479
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 78803342
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
cyclopentyl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 110801627
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
(2-fluorophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 43029960
[2-(4-methylphenyl)-2-oxoethyl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 39605391
butyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91715326
N-(1-aminohexan-2-yl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 119666493
2-[4-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55377147

Frequently Asked Questions

What is the IUPAC name of butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 91737604) is butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate is CCCCOC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1.
What is the InChIKey of butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is VZDSJQKMPHEYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O4/c1-2-3-14-31-23(30)17-8-12-26(13-9-17)21(28)16-6-10-27(11-7-16)22(29)19-5-4-18(24)15-20(19)25/h4-5,15-17H,2-3,6-14H2,1H3.
What are the key properties of butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate?
butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 91737604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).