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

C23H29FN6O — CID 1443953

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(31-4)12-10-17)29-15-13-28(14-16-29)20-8-6-5-7-19(20)24/h5-12,21H,13-16H2,1-4H3/t21-/m0/s1
InChIKeyHOTWFIDPHYKLMM-NRFANRHFSA-N
MW424.52 g/mol
LogP3.49
Rot. Bonds5

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

1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (PubChem CID 1443953) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
PubChem CID1443953
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
SMILESCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(31-4)12-10-17)29-15-13-28(14-16-29)20-8-6-5-7-19(20)24/h5-12,21H,13-16H2,1-4H3/t21-/m0/s1
InChIKeyHOTWFIDPHYKLMM-NRFANRHFSA-N
XLogP3.49
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 1444122
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 6603053
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 1443946
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-4-(2-fluorophenyl)piperazine
CID 857913
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1444056
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(R)-(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1444080
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine (CID 1443953) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is HOTWFIDPHYKLMM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-23(2,3)30-22(25-26-27-30)21(17-9-11-18(31-4)12-10-17)29-15-13-28(14-16-29)20-8-6-5-7-19(20)24/h5-12,21H,13-16H2,1-4H3/t21-/m0/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 424.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 1443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).