1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine

C24H25FN6O2 — CID 1447361

IUPAC1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3ccco3)CC2)cc1
InChIInChI=1S/C24H25FN6O2/c1-32-19-10-8-18(9-11-19)29-12-14-30(15-13-29)23(21-6-2-3-7-22(21)25)24-26-27-28-31(24)17-20-5-4-16-33-20/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1
InChIKeyPTLYZELTEBJXIE-QHCPKHFHSA-N
MW448.50 g/mol
LogP3.37
Rot. Bonds7

About 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine

1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 1447361) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID1447361
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3ccco3)CC2)cc1
InChIInChI=1S/C24H25FN6O2/c1-32-19-10-8-18(9-11-19)29-12-14-30(15-13-29)23(21-6-2-3-7-22(21)25)24-26-27-28-31(24)17-20-5-4-16-33-20/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1
InChIKeyPTLYZELTEBJXIE-QHCPKHFHSA-N
XLogP3.37
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(R)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 1447363
1-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 3210126
1-[(2,5-dimethoxyphenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 652512
1-(4-fluorophenyl)-4-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 1447272
1-[(4-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine
CID 3210085
1-[(2-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 3210017
1-ethyl-4-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210124
1-[(S)-(2-chlorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1447390
1-[(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 648515
1-ethyl-4-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperazine
CID 51686019
1-[(R)-(1-benzyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1446363
1-[(S)-(1-benzyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1446365

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine (CID 1447361) is 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is PTLYZELTEBJXIE-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-32-19-10-8-18(9-11-19)29-12-14-30(15-13-29)23(21-6-2-3-7-22(21)25)24-26-27-28-31(24)17-20-5-4-16-33-20/h2-11,16,23H,12-15,17H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine?
1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 448.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluorophenyl)-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 1447361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).