ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate

C22H24FN5O2 — CID 23600772

IUPACethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)(c2nnn(Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C22H24FN5O2/c1-2-30-21(29)27-13-11-22(12-14-27,18-8-4-3-5-9-18)20-24-26-28(25-20)16-17-7-6-10-19(23)15-17/h3-10,15H,2,11-14,16H2,1H3
InChIKeyXXKSOMBXQALQOP-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate

ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate (PubChem CID 23600772) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
PubChem CID23600772
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Nameethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2ccccc2)(c2nnn(Cc3cccc(F)c3)n2)CC1
InChIInChI=1S/C22H24FN5O2/c1-2-30-21(29)27-13-11-22(12-14-27,18-8-4-3-5-9-18)20-24-26-28(25-20)16-17-7-6-10-19(23)15-17/h3-10,15H,2,11-14,16H2,1H3
InChIKeyXXKSOMBXQALQOP-UHFFFAOYSA-N
XLogP3.40
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate (CID 23600772) is ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate is CCOC(=O)N1CCC(c2ccccc2)(c2nnn(Cc3cccc(F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is XXKSOMBXQALQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-2-30-21(29)27-13-11-22(12-14-27,18-8-4-3-5-9-18)20-24-26-28(25-20)16-17-7-6-10-19(23)15-17/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate?
ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-fluorophenyl)methyl]tetrazol-5-yl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 23600772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).