1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine

C20H27FN6 — CID 1443638

IUPAC1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccccc2F)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C20H27FN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/t19-/m0/s1
InChIKeyAVDCIPOIHIYWPD-IBGZPJMESA-N
MW370.48 g/mol
LogP2.82
Rot. Bonds6

About 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine

1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine (PubChem CID 1443638) has the molecular formula C20H27FN6 and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine
PubChem CID1443638
Molecular FormulaC20H27FN6
Molecular Weight370.48 g/mol
Exact Mass370.23
IUPAC Name1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine
SMILESC=CCN1CCN([C@@H](c2ccccc2F)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C20H27FN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/t19-/m0/s1
InChIKeyAVDCIPOIHIYWPD-IBGZPJMESA-N
XLogP2.82
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazine
CID 3208818
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668116
1-[(1-cyclohexyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 6603625
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 51625541
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine
CID 1444178
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
CID 1443040
1-[(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine;hydrochloride
CID 6602646
4-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360439
1-cyclohexyl-5-[(S)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436524
1-cyclohexyl-5-[(R)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436527
1-cyclohexyl-4-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]piperazine
CID 1443548
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668115

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine?
The IUPAC name of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine (CID 1443638) is 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine.
What is the SMILES notation for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine?
The canonical SMILES for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine is C=CCN1CCN([C@@H](c2ccccc2F)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine?
The InChIKey is AVDCIPOIHIYWPD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27FN6/c1-2-11-25-12-14-26(15-13-25)19(17-9-5-6-10-18(17)21)20-22-23-24-27(20)16-7-3-4-8-16/h2,5-6,9-10,16,19H,1,3-4,7-8,11-15H2/t19-/m0/s1.
What are the key properties of 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine?
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine has a molecular weight of 370.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine is sourced from PubChem (CID 1443638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).