1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine

C22H27FN6 — CID 51686580

IUPAC1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
SMILESCc1ccc([C@@H](c2nnnn2C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN6/c1-16(2)29-22(24-25-26-29)21(18-6-4-17(3)5-7-18)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20/h4-11,16,21H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyWTDREUDYSWIIKZ-NRFANRHFSA-N
MW394.50 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine

1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine (PubChem CID 51686580) has the molecular formula C22H27FN6 and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
PubChem CID51686580
Molecular FormulaC22H27FN6
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
SMILESCc1ccc([C@@H](c2nnnn2C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN6/c1-16(2)29-22(24-25-26-29)21(18-6-4-17(3)5-7-18)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20/h4-11,16,21H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyWTDREUDYSWIIKZ-NRFANRHFSA-N
XLogP3.61
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 1449076
1-(2,3-dimethylphenyl)-4-[(R)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388589
1-[(S)-(4-chlorophenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-phenylpiperazine
CID 7388615
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-[(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-phenylpiperazine;hydrochloride
CID 171668322
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1443443
1-(4-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 7388479
4-[(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 3208928
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 3209284
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
1-(2-fluorophenyl)-4-[(S)-(4-methoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 7388644
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazine
CID 3209998

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine (CID 51686580) is 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine is Cc1ccc([C@@H](c2nnnn2C(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine?
The InChIKey is WTDREUDYSWIIKZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27FN6/c1-16(2)29-22(24-25-26-29)21(18-6-4-17(3)5-7-18)28-14-12-27(13-15-28)20-10-8-19(23)9-11-20/h4-11,16,21H,12-15H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine?
1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine has a molecular weight of 394.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(S)-(4-methylphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]piperazine is sourced from PubChem (CID 51686580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).