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

C25H33FN6O3 — CID 3208992

IUPAC1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33FN6O3/c1-25(2,3)32-24(27-28-29-32)22(17-15-20(33-4)23(35-6)21(16-17)34-5)31-13-11-30(12-14-31)19-9-7-18(26)8-10-19/h7-10,15-16,22H,11-14H2,1-6H3
InChIKeyQHPJNOIHXMVSGG-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.50
Rot. Bonds7

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

1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 3208992) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
PubChem CID3208992
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33FN6O3/c1-25(2,3)32-24(27-28-29-32)22(17-15-20(33-4)23(35-6)21(16-17)34-5)31-13-11-30(12-14-31)19-9-7-18(26)8-10-19/h7-10,15-16,22H,11-14H2,1-6H3
InChIKeyQHPJNOIHXMVSGG-UHFFFAOYSA-N
XLogP3.50
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1444122
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1444054
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
4-[(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 3208928
1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208953
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (CID 3208992) is 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is QHPJNOIHXMVSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-25(2,3)32-24(27-28-29-32)22(17-15-20(33-4)23(35-6)21(16-17)34-5)31-13-11-30(12-14-31)19-9-7-18(26)8-10-19/h7-10,15-16,22H,11-14H2,1-6H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 484.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 3208992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).