1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole

C21H23FN8 — CID 1469784

IUPAC1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN8/c1-15-2-7-20-19(12-15)23-26-30(20)18-8-10-28(11-9-18)14-21-24-25-27-29(21)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyDDFIDKCRFMOZBF-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.75
Rot. Bonds5

About 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole

1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole (PubChem CID 1469784) has the molecular formula C21H23FN8 and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole.

Molecular Properties

Compound Name1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole
PubChem CID1469784
Molecular FormulaC21H23FN8
Molecular Weight406.47 g/mol
Exact Mass406.20
IUPAC Name1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN8/c1-15-2-7-20-19(12-15)23-26-30(20)18-8-10-28(11-9-18)14-21-24-25-27-29(21)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3
InChIKeyDDFIDKCRFMOZBF-UHFFFAOYSA-N
XLogP2.75
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole?
The IUPAC name of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole (CID 1469784) is 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole.
What is the SMILES notation for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole?
The canonical SMILES for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole is Cc1ccc2c(c1)nnn2C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole?
The InChIKey is DDFIDKCRFMOZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8/c1-15-2-7-20-19(12-15)23-26-30(20)18-8-10-28(11-9-18)14-21-24-25-27-29(21)13-16-3-5-17(22)6-4-16/h2-7,12,18H,8-11,13-14H2,1H3.
What are the key properties of 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole?
1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole has a molecular weight of 406.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-5-methylbenzotriazole is sourced from PubChem (CID 1469784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).