1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

C27H29FN6O2 — CID 646652

IUPAC1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C27H29FN6O2/c1-35-24-11-5-21(6-12-24)26(27-29-30-31-34(27)19-20-3-7-22(28)8-4-20)33-17-15-32(16-18-33)23-9-13-25(36-2)14-10-23/h3-14,26H,15-19H2,1-2H3
InChIKeyBGOSATMJICJGCY-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.79
Rot. Bonds8

About 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 646652) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID646652
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C27H29FN6O2/c1-35-24-11-5-21(6-12-24)26(27-29-30-31-34(27)19-20-3-7-22(28)8-4-20)33-17-15-32(16-18-33)23-9-13-25(36-2)14-10-23/h3-14,26H,15-19H2,1-2H3
InChIKeyBGOSATMJICJGCY-UHFFFAOYSA-N
XLogP3.79
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine (CID 646652) is 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(C(c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is BGOSATMJICJGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-35-24-11-5-21(6-12-24)26(27-29-30-31-34(27)19-20-3-7-22(28)8-4-20)33-17-15-32(16-18-33)23-9-13-25(36-2)14-10-23/h3-14,26H,15-19H2,1-2H3.
What are the key properties of 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 488.57 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 646652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).