1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine

C24H31FN6O2 — CID 3208981

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(17-10-11-20(32-4)21(16-17)33-5)30-14-12-29(13-15-30)19-9-7-6-8-18(19)25/h6-11,16,22H,12-15H2,1-5H3
InChIKeyRXIVEFIPQRFYFZ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.50
Rot. Bonds6

About 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine

1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 3208981) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID3208981
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(17-10-11-20(32-4)21(16-17)33-5)30-14-12-29(13-15-30)19-9-7-6-8-18(19)25/h6-11,16,22H,12-15H2,1-5H3
InChIKeyRXIVEFIPQRFYFZ-UHFFFAOYSA-N
XLogP3.50
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1444122
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208797
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
CID 171668399
1-benzyl-4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 3208984
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine
CID 1444099
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
CID 3193621

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 3208981) is 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1OC.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is RXIVEFIPQRFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(17-10-11-20(32-4)21(16-17)33-5)30-14-12-29(13-15-30)19-9-7-6-8-18(19)25/h6-11,16,22H,12-15H2,1-5H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 454.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 3208981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).