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

C24H31FN6 — CID 1444151

IUPAC1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN([C@H](c3ccccc3F)c3nnnn3C(C)(C)C)CC2)c1
InChIInChI=1S/C24H31FN6/c1-17-10-11-18(2)21(16-17)29-12-14-30(15-13-29)22(19-8-6-7-9-20(19)25)23-26-27-28-31(23)24(3,4)5/h6-11,16,22H,12-15H2,1-5H3/t22-/m1/s1
InChIKeyWDDGMBMZZARMNR-JOCHJYFZSA-N
MW422.55 g/mol
LogP4.10
Rot. Bonds4

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

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine (PubChem CID 1444151) has the molecular formula C24H31FN6 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
PubChem CID1444151
Molecular FormulaC24H31FN6
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
SMILESCc1ccc(C)c(N2CCN([C@H](c3ccccc3F)c3nnnn3C(C)(C)C)CC2)c1
InChIInChI=1S/C24H31FN6/c1-17-10-11-18(2)21(16-17)29-12-14-30(15-13-29)22(19-8-6-7-9-20(19)25)23-26-27-28-31(23)24(3,4)5/h6-11,16,22H,12-15H2,1-5H3/t22-/m1/s1
InChIKeyWDDGMBMZZARMNR-JOCHJYFZSA-N
XLogP4.10
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
CID 1444157
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444
3-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3187602
1-[1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 3208878
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-3-methylbutyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443772
2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1444140
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine
CID 1444178
1-[(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine;hydrochloride
CID 6602646
3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-4-(5-chloro-2-methylphenyl)piperazine
CID 1443737

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine?
The IUPAC name of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine (CID 1444151) is 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine?
The canonical SMILES for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine is Cc1ccc(C)c(N2CCN([C@H](c3ccccc3F)c3nnnn3C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine?
The InChIKey is WDDGMBMZZARMNR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31FN6/c1-17-10-11-18(2)21(16-17)29-12-14-30(15-13-29)22(19-8-6-7-9-20(19)25)23-26-27-28-31(23)24(3,4)5/h6-11,16,22H,12-15H2,1-5H3/t22-/m1/s1.
What are the key properties of 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine?
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine has a molecular weight of 422.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine is sourced from PubChem (CID 1444151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).