1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine

C22H27FN6O2 — CID 7383122

IUPAC1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(OC)c([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27FN6O2/c1-27-10-12-28(13-11-27)21(19-14-18(30-2)8-9-20(19)31-3)22-24-25-26-29(22)15-16-4-6-17(23)7-5-16/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyCATPCSZPOTUKAD-NRFANRHFSA-N
MW426.50 g/mol
LogP2.21
Rot. Bonds7

About 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine

1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine (PubChem CID 7383122) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
PubChem CID7383122
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
SMILESCOc1ccc(OC)c([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27FN6O2/c1-27-10-12-28(13-11-27)21(19-14-18(30-2)8-9-20(19)31-3)22-24-25-26-29(22)15-16-4-6-17(23)7-5-16/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1
InChIKeyCATPCSZPOTUKAD-NRFANRHFSA-N
XLogP2.21
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669
1-[(R)-(1-benzyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446292
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396
1-[(2-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209891
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 3209880
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-[(2,5-dimethoxyphenyl)-(1-propan-2-yltetrazol-5-yl)methyl]-4-methylpiperazine
CID 23969563
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433889
1-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine
CID 1433890
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159401

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine (CID 7383122) is 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine is COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
The InChIKey is CATPCSZPOTUKAD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-27-10-12-28(13-11-27)21(19-14-18(30-2)8-9-20(19)31-3)22-24-25-26-29(22)15-16-4-6-17(23)7-5-16/h4-9,14,21H,10-13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine?
1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine has a molecular weight of 426.50 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 7383122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).