ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C24H25F4N5O2 — CID 3229295

IUPACethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25F4N5O2/c1-2-35-23(34)17-10-12-32(13-11-17)21(18-4-3-5-19(14-18)24(26,27)28)22-29-30-31-33(22)15-16-6-8-20(25)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3
InChIKeyMXWHTOTWPZHNFV-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.24
Rot. Bonds7

About ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 3229295) has the molecular formula C24H25F4N5O2 and a molecular weight of 491.49 g/mol. Its IUPAC name is ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID3229295
Molecular FormulaC24H25F4N5O2
Molecular Weight491.49 g/mol
Exact Mass491.19
IUPAC Nameethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H25F4N5O2/c1-2-35-23(34)17-10-12-32(13-11-17)21(18-4-3-5-19(14-18)24(26,27)28)22-29-30-31-33(22)15-16-6-8-20(25)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3
InChIKeyMXWHTOTWPZHNFV-UHFFFAOYSA-N
XLogP4.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 3229295) is ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is MXWHTOTWPZHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5O2/c1-2-35-23(34)17-10-12-32(13-11-17)21(18-4-3-5-19(14-18)24(26,27)28)22-29-30-31-33(22)15-16-6-8-20(25)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3.
What are the key properties of ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 491.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3229295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).