1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

C20H24F2N6+2 — CID 7383061

IUPAC1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N6/c1-26-10-12-27(13-11-26)19(16-4-8-18(22)9-5-16)20-23-24-25-28(20)14-15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3/p+2/t19-/m0/s1
InChIKeySDPKVOIPEIIMSN-IBGZPJMESA-P
MW386.45 g/mol
LogP-0.50
Rot. Bonds5

About 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium

1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (PubChem CID 7383061) has the molecular formula C20H24F2N6+2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
PubChem CID7383061
Molecular FormulaC20H24F2N6+2
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22F2N6/c1-26-10-12-27(13-11-26)19(16-4-8-18(22)9-5-16)20-23-24-25-28(20)14-15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3/p+2/t19-/m0/s1
InChIKeySDPKVOIPEIIMSN-IBGZPJMESA-P
XLogP-0.50
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397233
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-4-methylpiperazine-1,4-diium
CID 7396499
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline
CID 7140793
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-methyl-4-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7383165
1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7396462

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium (CID 7383061) is 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
The InChIKey is SDPKVOIPEIIMSN-IBGZPJMESA-P. The full InChI is InChI=1S/C20H22F2N6/c1-26-10-12-27(13-11-26)19(16-4-8-18(22)9-5-16)20-23-24-25-28(20)14-15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3/p+2/t19-/m0/s1.
What are the key properties of 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium?
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium has a molecular weight of 386.45 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 7383061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).