1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

C23H28ClFN6 — CID 53300958

IUPAC1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H28ClFN6/c1-2-3-12-31-23(26-27-28-31)22(18-8-5-4-6-9-18)30-15-13-29(14-16-30)17-19-20(24)10-7-11-21(19)25/h4-11,22H,2-3,12-17H2,1H3
InChIKeyIDKRIQMEOGCYLU-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.17
Rot. Bonds8

About 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine

1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (PubChem CID 53300958) has the molecular formula C23H28ClFN6 and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
PubChem CID53300958
Molecular FormulaC23H28ClFN6
Molecular Weight442.97 g/mol
Exact Mass442.20
IUPAC Name1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
SMILESCCCCn1nnnc1C(c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C23H28ClFN6/c1-2-3-12-31-23(26-27-28-31)22(18-8-5-4-6-9-18)30-15-13-29(14-16-30)17-19-20(24)10-7-11-21(19)25/h4-11,22H,2-3,12-17H2,1H3
InChIKeyIDKRIQMEOGCYLU-UHFFFAOYSA-N
XLogP4.17
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine (CID 53300958) is 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is CCCCn1nnnc1C(c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
The InChIKey is IDKRIQMEOGCYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6/c1-2-3-12-31-23(26-27-28-31)22(18-8-5-4-6-9-18)30-15-13-29(14-16-30)17-19-20(24)10-7-11-21(19)25/h4-11,22H,2-3,12-17H2,1H3.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine?
1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine has a molecular weight of 442.97 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-phenylmethyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 53300958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).