benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium

C24H31FN5+ — CID 7140978

IUPACbenzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium
SMILESCC(C)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)22-10-6-7-11-22)29(16-19-8-4-3-5-9-19)17-20-12-14-21(25)15-13-20/h3-5,8-9,12-15,18,22-23H,6-7,10-11,16-17H2,1-2H3/p+1/t23-/m1/s1
InChIKeyMKNUGYBVTLZPMX-HSZRJFAPSA-O
MW408.55 g/mol
LogP3.91
Rot. Bonds8

About benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium

benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium (PubChem CID 7140978) has the molecular formula C24H31FN5+ and a molecular weight of 408.55 g/mol. Its IUPAC name is benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Namebenzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium
PubChem CID7140978
Molecular FormulaC24H31FN5+
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Namebenzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium
SMILESCC(C)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)22-10-6-7-11-22)29(16-19-8-4-3-5-9-19)17-20-12-14-21(25)15-13-20/h3-5,8-9,12-15,18,22-23H,6-7,10-11,16-17H2,1-2H3/p+1/t23-/m1/s1
InChIKeyMKNUGYBVTLZPMX-HSZRJFAPSA-O
XLogP3.91
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl-ethyl-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140457
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
CID 1443040
dibenzyl-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7073477
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
N-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-N-methylcyclohexanamine
CID 3173829
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
benzyl-[(R)-(1-cyclopentyltetrazol-5-yl)-pyridin-4-ylmethyl]-(furan-2-ylmethyl)azanium
CID 6985898
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668115
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
2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382959

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium (CID 7140978) is benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium is CC(C)[C@H](c1nnnn1C1CCCC1)[NH+](Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium?
The InChIKey is MKNUGYBVTLZPMX-HSZRJFAPSA-O. The full InChI is InChI=1S/C24H30FN5/c1-18(2)23(24-26-27-28-30(24)22-10-6-7-11-22)29(16-19-8-4-3-5-9-19)17-20-12-14-21(25)15-13-20/h3-5,8-9,12-15,18,22-23H,6-7,10-11,16-17H2,1-2H3/p+1/t23-/m1/s1.
What are the key properties of benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium?
benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium has a molecular weight of 408.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 7140978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).