1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine

C24H31FN6O — CID 3208953

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H31FN6O/c1-5-32-21-12-6-18(7-13-21)22(23-26-27-28-31(23)24(2,3)4)30-16-14-29(15-17-30)20-10-8-19(25)9-11-20/h6-13,22H,5,14-17H2,1-4H3
InChIKeyPNZNKFPDALSJQZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.88
Rot. Bonds6

About 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 3208953) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
PubChem CID3208953
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H31FN6O/c1-5-32-21-12-6-18(7-13-21)22(23-26-27-28-31(23)24(2,3)4)30-16-14-29(15-17-30)20-10-8-19(25)9-11-20/h6-13,22H,5,14-17H2,1-4H3
InChIKeyPNZNKFPDALSJQZ-UHFFFAOYSA-N
XLogP3.88
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
4-[(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 3208928
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1443976
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209139
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(4-fluorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(3-methoxyphenyl)piperazine
CID 1444486
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-4-(4-fluorophenyl)piperazine
CID 1443711
4-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]thiomorpholine
CID 3193511

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (CID 3208953) is 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is CCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is PNZNKFPDALSJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-5-32-21-12-6-18(7-13-21)22(23-26-27-28-31(23)24(2,3)4)30-16-14-29(15-17-30)20-10-8-19(25)9-11-20/h6-13,22H,5,14-17H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 438.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 3208953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).