4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium

C20H29F3N5+ — CID 7436547

IUPAC4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCC(C)CC1
InChIInChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyZKPSGLKOQQXDIO-KRWDZBQOSA-O
MW396.48 g/mol
LogP3.24
Rot. Bonds5

About 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium

4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium (PubChem CID 7436547) has the molecular formula C20H29F3N5+ and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
PubChem CID7436547
Molecular FormulaC20H29F3N5+
Molecular Weight396.48 g/mol
Exact Mass396.24
IUPAC Name4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
SMILESCCC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCC(C)CC1
InChIInChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyZKPSGLKOQQXDIO-KRWDZBQOSA-O
XLogP3.24
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The IUPAC name of 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium (CID 7436547) is 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium.
What is the SMILES notation for 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The canonical SMILES for 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium is CCC(C)(C)n1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)[NH+]1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The InChIKey is ZKPSGLKOQQXDIO-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium has a molecular weight of 396.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium is sourced from PubChem (CID 7436547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).