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

C25H33FN6O3 — CID 1444122

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)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)19-10-8-7-9-18(19)26/h7-10,15-16,22H,11-14H2,1-6H3/t22-/m1/s1
InChIKeyDEIBBAAPOROGQK-JOCHJYFZSA-N
MW484.58 g/mol
LogP3.50
Rot. Bonds7

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

1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 1444122) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID1444122
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)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)19-10-8-7-9-18(19)26/h7-10,15-16,22H,11-14H2,1-6H3/t22-/m1/s1
InChIKeyDEIBBAAPOROGQK-JOCHJYFZSA-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-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444120
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1443953
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-[(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-(2-methoxyphenyl)piperazine
CID 3193621
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1444056
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
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

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 1444122) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is COc1cc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is DEIBBAAPOROGQK-JOCHJYFZSA-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)19-10-8-7-9-18(19)26/h7-10,15-16,22H,11-14H2,1-6H3/t22-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-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-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 1444122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).