1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine

C25H31FN6O — CID 3208642

IUPAC1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3F)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C25H31FN6O/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-5-6-10-23(22)26)25-27-28-29-32(25)20-7-3-2-4-8-20/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3
InChIKeyQEVIUUQZRYRXGP-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.24
Rot. Bonds6

About 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine

1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 3208642) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID3208642
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3ccccc3F)c3nnnn3C3CCCCC3)CC2)cc1
InChIInChI=1S/C25H31FN6O/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-5-6-10-23(22)26)25-27-28-29-32(25)20-7-3-2-4-8-20/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3
InChIKeyQEVIUUQZRYRXGP-UHFFFAOYSA-N
XLogP4.24
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine (CID 3208642) is 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3ccccc3F)c3nnnn3C3CCCCC3)CC2)cc1.
What is the InChIKey of 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is QEVIUUQZRYRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-33-21-13-11-19(12-14-21)30-15-17-31(18-16-30)24(22-9-5-6-10-23(22)26)25-27-28-29-32(25)20-7-3-2-4-8-20/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3.
What are the key properties of 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 450.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 3208642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).