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

C24H31FN6O2 — CID 1444054

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(20-11-10-19(32-4)16-21(20)33-5)30-14-12-29(13-15-30)18-8-6-17(25)7-9-18/h6-11,16,22H,12-15H2,1-5H3/t22-/m0/s1
InChIKeyMRORNRDWEHIQEA-QFIPXVFZSA-N
MW454.55 g/mol
LogP3.50
Rot. Bonds6

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

1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (PubChem CID 1444054) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
PubChem CID1444054
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(20-11-10-19(32-4)16-21(20)33-5)30-14-12-29(13-15-30)18-8-6-17(25)7-9-18/h6-11,16,22H,12-15H2,1-5H3/t22-/m0/s1
InChIKeyMRORNRDWEHIQEA-QFIPXVFZSA-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-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208971
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1444056
1-[(1-tert-butyltetrazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208992
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
1-[(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171700127
1-[(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 3208953
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-cyclohexylpiperazine
CID 1444040
1-(4-methoxyphenyl)-4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 3209154
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
1-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1443998
1-[(2,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperidine
CID 23761879
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074366

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine (CID 1444054) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is MRORNRDWEHIQEA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2,3)31-23(26-27-28-31)22(20-11-10-19(32-4)16-21(20)33-5)30-14-12-29(13-15-30)18-8-6-17(25)7-9-18/h6-11,16,22H,12-15H2,1-5H3/t22-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-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-[(S)-(1-tert-butyltetrazol-5-yl)-(2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 1444054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).