ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

C24H27F2NO3 — CID 42457643

IUPACethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C24H27F2NO3/c1-2-30-23(29)24(12-6-9-18-7-4-3-5-8-18)13-15-27(16-14-24)22(28)20-17-19(25)10-11-21(20)26/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3
InChIKeyVLLJCFMGTFSABH-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.77
Rot. Bonds7

About ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 42457643) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID42457643
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Nameethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C24H27F2NO3/c1-2-30-23(29)24(12-6-9-18-7-4-3-5-8-18)13-15-27(16-14-24)22(28)20-17-19(25)10-11-21(20)26/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3
InChIKeyVLLJCFMGTFSABH-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 42457643) is ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is VLLJCFMGTFSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-2-30-23(29)24(12-6-9-18-7-4-3-5-8-18)13-15-27(16-14-24)22(28)20-17-19(25)10-11-21(20)26/h3-5,7-8,10-11,17H,2,6,9,12-16H2,1H3.
What are the key properties of ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 415.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-difluorobenzoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 42457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).