1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine

C24H28F2N6O — CID 11408415

IUPAC1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCC(n1nnc(CCN2CCN(Cc3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C24H28F2N6O/c1-18(24(17-33-24)21-8-7-20(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)16-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyAABLEXIOKBCZBX-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.80
Rot. Bonds8

About 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine

1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (PubChem CID 11408415) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
PubChem CID11408415
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCC(n1nnc(CCN2CCN(Cc3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C24H28F2N6O/c1-18(24(17-33-24)21-8-7-20(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)16-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3
InChIKeyAABLEXIOKBCZBX-UHFFFAOYSA-N
XLogP2.80
TPSA62.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[1-Phenyl-2-[3,5-bis(trifluoromethyl)benzyloxy]ethyl]-4-[4-(1H-tetrazole-5-yl)butyl]piperazine
CID 10187704
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-(2H-tetrazol-5-ylmethyl)piperazine
CID 44358551
[(S)-2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-phenyl-ethyl]-methyl-(2-methyl-2H-tetrazol-5-ylmethyl)-amine
CID 44368158
1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine
CID 10210442
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(4-fluorophenyl)ethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
CID 10231741
1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
CID 10303422
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
CID 19389956
1-[(1S)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[4-(2H-tetrazol-5-yl)butyl]piperazine
CID 20811359
5-[{(2R*,3R*)-3-((3,5-Bis(trifluoromethyl)phenyl) methyloxy)-2-phenylpiperidino}methyl]-2-methyltetrazole
CID 54145076
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(2-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
CID 57043754
Benzyl 4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
CID 156094128
benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
CID 156640406

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The IUPAC name of 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (CID 11408415) is 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The canonical SMILES for 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is CC(n1nnc(CCN2CCN(Cc3ccccc3)CC2)n1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The InChIKey is AABLEXIOKBCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-18(24(17-33-24)21-8-7-20(25)15-22(21)26)32-28-23(27-29-32)9-10-30-11-13-31(14-12-30)16-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3.
What are the key properties of 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine has a molecular weight of 454.53 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is sourced from PubChem (CID 11408415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).