1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine

C23H29FN6 — CID 1446104

IUPAC1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H29FN6/c1-18(2)16-22(23-25-26-27-30(23)17-19-8-4-3-5-9-19)29-14-12-28(13-15-29)21-11-7-6-10-20(21)24/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1
InChIKeyVPSCFTJBMUHSKH-JOCHJYFZSA-N
MW408.53 g/mol
LogP3.77
Rot. Bonds7

About 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine

1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine (PubChem CID 1446104) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
PubChem CID1446104
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC Name1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
SMILESCC(C)C[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H29FN6/c1-18(2)16-22(23-25-26-27-30(23)17-19-8-4-3-5-9-19)29-14-12-28(13-15-29)21-11-7-6-10-20(21)24/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1
InChIKeyVPSCFTJBMUHSKH-JOCHJYFZSA-N
XLogP3.77
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-(1-benzyltetrazol-5-yl)pentyl]-4-(2-fluorophenyl)piperazine
CID 7389173
1-[(1S)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 1446106
1-(2-fluorophenyl)-4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-3-methylbutyl]piperazine
CID 3210063
1-(2-fluorophenyl)-4-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]piperazine
CID 3209776
1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
1-(2-fluorophenyl)-4-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]piperazine
CID 3210461
1-(2-fluorophenyl)-4-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 1448978
1-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1443305
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-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
CID 171668399
1-[(1S)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]-4-[(1R)-3-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]piperazine
CID 98111409

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine?
The IUPAC name of 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine (CID 1446104) is 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine.
What is the SMILES notation for 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine?
The canonical SMILES for 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine is CC(C)C[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine?
The InChIKey is VPSCFTJBMUHSKH-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29FN6/c1-18(2)16-22(23-25-26-27-30(23)17-19-8-4-3-5-9-19)29-14-12-28(13-15-29)21-11-7-6-10-20(21)24/h3-11,18,22H,12-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine?
1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine has a molecular weight of 408.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine is sourced from PubChem (CID 1446104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).