1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride

C27H30ClFN6O2 — CID 171668399

IUPAC1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIInChI=1S/C27H29FN6O2.ClH/c1-35-24-13-12-21(18-25(24)36-2)26(27-29-30-31-34(27)19-20-8-4-3-5-9-20)33-16-14-32(15-17-33)23-11-7-6-10-22(23)28;/h3-13,18,26H,14-17,19H2,1-2H3;1H
InChIKeyNFIRJAWQPZWHBX-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.21
Rot. Bonds8

About 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride

1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride (PubChem CID 171668399) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
PubChem CID171668399
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIInChI=1S/C27H29FN6O2.ClH/c1-35-24-13-12-21(18-25(24)36-2)26(27-29-30-31-34(27)19-20-8-4-3-5-9-20)33-16-14-32(15-17-33)23-11-7-6-10-22(23)28;/h3-13,18,26H,14-17,19H2,1-2H3;1H
InChIKeyNFIRJAWQPZWHBX-UHFFFAOYSA-N
XLogP4.21
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(2-fluorophenyl)piperazine
CID 1446149
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208981
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 171668401
1-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208797
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
1-(2-fluorophenyl)-4-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 7388373
1-(2-fluorophenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine;hydrochloride
CID 6603053
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-[(1R)-1-(1-benzyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine
CID 1446104
1-[(R)-(3,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperidine
CID 7382888

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride (CID 171668399) is 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride is COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The InChIKey is NFIRJAWQPZWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2.ClH/c1-35-24-13-12-21(18-25(24)36-2)26(27-29-30-31-34(27)19-20-8-4-3-5-9-20)33-16-14-32(15-17-33)23-11-7-6-10-22(23)28;/h3-13,18,26H,14-17,19H2,1-2H3;1H.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride has a molecular weight of 525.03 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 171668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).