1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine

C20H22ClFN6 — CID 1446538

IUPAC1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN6/c1-15-2-5-17(21)12-19(15)27-10-8-26(9-11-27)14-20-23-24-25-28(20)13-16-3-6-18(22)7-4-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyWYPSSHFLNUVHND-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.14
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine (PubChem CID 1446538) has the molecular formula C20H22ClFN6 and a molecular weight of 400.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine
PubChem CID1446538
Molecular FormulaC20H22ClFN6
Molecular Weight400.89 g/mol
Exact Mass400.16
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN6/c1-15-2-5-17(21)12-19(15)27-10-8-26(9-11-27)14-20-23-24-25-28(20)13-16-3-6-18(22)7-4-16/h2-7,12H,8-11,13-14H2,1H3
InChIKeyWYPSSHFLNUVHND-UHFFFAOYSA-N
XLogP3.14
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine (CID 1446538) is 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine is Cc1ccc(Cl)cc1N1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine?
The InChIKey is WYPSSHFLNUVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6/c1-15-2-5-17(21)12-19(15)27-10-8-26(9-11-27)14-20-23-24-25-28(20)13-16-3-6-18(22)7-4-16/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine has a molecular weight of 400.89 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 1446538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).