1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine

C23H29FN6 — CID 43812334

IUPAC1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C23H29FN6/c1-4-21(23-25-26-27-30(23)16-19-7-9-20(24)10-8-19)28-11-13-29(14-12-28)22-15-17(2)5-6-18(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3
InChIKeyFQYCLVCHFBCECJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.75
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine

1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine (PubChem CID 43812334) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
PubChem CID43812334
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
SMILESCCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C23H29FN6/c1-4-21(23-25-26-27-30(23)16-19-7-9-20(24)10-8-19)28-11-13-29(14-12-28)22-15-17(2)5-6-18(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3
InChIKeyFQYCLVCHFBCECJ-UHFFFAOYSA-N
XLogP3.75
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3675225
1-(2-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3209776
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446727
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
1-(5-chloro-2-methylphenyl)-4-[(1S)-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447634
1-(2,5-dimethylphenyl)-4-[3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]piperazine
CID 3210255
1-(2,3-dimethylphenyl)-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 1446723
1-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 3209809
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1446512
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443850

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine (CID 43812334) is 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine is CCC(c1nnnn1Cc1ccc(F)cc1)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine?
The InChIKey is FQYCLVCHFBCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6/c1-4-21(23-25-26-27-30(23)16-19-7-9-20(24)10-8-19)28-11-13-29(14-12-28)22-15-17(2)5-6-18(22)3/h5-10,15,21H,4,11-14,16H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine?
1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine has a molecular weight of 408.53 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine is sourced from PubChem (CID 43812334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).