1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine

C25H31FN6 — CID 1443040

IUPAC1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31FN6/c26-22-13-11-21(12-14-22)24(25-27-28-29-32(25)23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15-19H2/t24-/m1/s1
InChIKeyLGNUYENXOUKSEF-XMMPIXPASA-N
MW434.56 g/mol
LogP4.22
Rot. Bonds6

About 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine

1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine (PubChem CID 1443040) has the molecular formula C25H31FN6 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
PubChem CID1443040
Molecular FormulaC25H31FN6
Molecular Weight434.56 g/mol
Exact Mass434.26
IUPAC Name1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H31FN6/c26-22-13-11-21(12-14-22)24(25-27-28-29-32(25)23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15-19H2/t24-/m1/s1
InChIKeyLGNUYENXOUKSEF-XMMPIXPASA-N
XLogP4.22
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 6603045
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 1443464
1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668115
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
1-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 3208596
1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668116
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 51625541
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1443491
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1443443
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 92764820

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine (CID 1443040) is 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine is Fc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine?
The InChIKey is LGNUYENXOUKSEF-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31FN6/c26-22-13-11-21(12-14-22)24(25-27-28-29-32(25)23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15-19H2/t24-/m1/s1.
What are the key properties of 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine?
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine has a molecular weight of 434.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 1443040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).