(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium

C18H27FN5+ — CID 7140684

IUPAC(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
SMILESCC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C18H26FN5/c1-13(2)17(23-10-4-5-14(3)11-23)18-20-21-22-24(18)12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,4-5,10-12H2,1-3H3/p+1/t14-,17+/m0/s1
InChIKeyFCOGBCRMGUYHHQ-WMLDXEAASA-O
MW332.45 g/mol
LogP1.87
Rot. Bonds5

About (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium

(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium (PubChem CID 7140684) has the molecular formula C18H27FN5+ and a molecular weight of 332.45 g/mol. Its IUPAC name is (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium.

Molecular Properties

Compound Name(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
PubChem CID7140684
Molecular FormulaC18H27FN5+
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium
SMILESCC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCC[C@H](C)C1
InChIInChI=1S/C18H26FN5/c1-13(2)17(23-10-4-5-14(3)11-23)18-20-21-22-24(18)12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,4-5,10-12H2,1-3H3/p+1/t14-,17+/m0/s1
InChIKeyFCOGBCRMGUYHHQ-WMLDXEAASA-O
XLogP1.87
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
CID 7140417
1-cyclopentyl-4-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7396682
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 1433407
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 3201583
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014
1-[(R)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperidine
CID 1433509
1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389574

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium?
The IUPAC name of (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium (CID 7140684) is (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium.
What is the SMILES notation for (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium?
The canonical SMILES for (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium is CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)[NH+]1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium?
The InChIKey is FCOGBCRMGUYHHQ-WMLDXEAASA-O. The full InChI is InChI=1S/C18H26FN5/c1-13(2)17(23-10-4-5-14(3)11-23)18-20-21-22-24(18)12-15-6-8-16(19)9-7-15/h6-9,13-14,17H,4-5,10-12H2,1-3H3/p+1/t14-,17+/m0/s1.
What are the key properties of (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium?
(3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium has a molecular weight of 332.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-3-methylpiperidin-1-ium is sourced from PubChem (CID 7140684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).