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

C27H34F2N6O2 — CID 11237590

IUPAC1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCCCCOc1ccccc1N1CCN(CCc2nnnn2C(C)C2(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-3-4-17-36-25-8-6-5-7-24(25)34-15-13-33(14-16-34)12-11-26-30-31-32-35(26)20(2)27(19-37-27)22-10-9-21(28)18-23(22)29/h5-10,18,20H,3-4,11-17,19H2,1-2H3
InChIKeyLGJVXIBVLRLZHT-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.98
Rot. Bonds11

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

1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (PubChem CID 11237590) has the molecular formula C27H34F2N6O2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
PubChem CID11237590
Molecular FormulaC27H34F2N6O2
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
SMILESCCCCOc1ccccc1N1CCN(CCc2nnnn2C(C)C2(c3ccc(F)cc3F)CO2)CC1
InChIInChI=1S/C27H34F2N6O2/c1-3-4-17-36-25-8-6-5-7-24(25)34-15-13-33(14-16-34)12-11-26-30-31-32-35(26)20(2)27(19-37-27)22-10-9-21(28)18-23(22)29/h5-10,18,20H,3-4,11-17,19H2,1-2H3
InChIKeyLGJVXIBVLRLZHT-UHFFFAOYSA-N
XLogP3.98
TPSA71.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-4-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11260722
1-[2-[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11420808
2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11489077
4-methyl-5-[2-[4-(2-pentoxyphenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 54061893
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 3007898
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
3-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-5-fluoro-1H-indole
CID 177378521
4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butan-1-amine
CID 51357649
(2S)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propan-1-ol
CID 139793678
(1S)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethanol
CID 10899632
1-(5-fluoro-2-propan-2-yloxyphenyl)-4-propylpiperazine
CID 91805028

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The IUPAC name of 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine (CID 11237590) is 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine.
What is the SMILES notation for 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The canonical SMILES for 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is CCCCOc1ccccc1N1CCN(CCc2nnnn2C(C)C2(c3ccc(F)cc3F)CO2)CC1.
What is the InChIKey of 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
The InChIKey is LGJVXIBVLRLZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2/c1-3-4-17-36-25-8-6-5-7-24(25)34-15-13-33(14-16-34)12-11-26-30-31-32-35(26)20(2)27(19-37-27)22-10-9-21(28)18-23(22)29/h5-10,18,20H,3-4,11-17,19H2,1-2H3.
What are the key properties of 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine?
1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine has a molecular weight of 512.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine is sourced from PubChem (CID 11237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).