1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium

C21H23F3N5+ — CID 7436538

IUPAC1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
SMILESFC(F)(F)c1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H22F3N5/c22-21(23,24)18-11-9-17(10-12-18)19(28-13-5-2-6-14-28)20-25-26-27-29(20)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1/t19-/m1/s1
InChIKeySMILMKSWIKPTFU-LJQANCHMSA-O
MW402.44 g/mol
LogP2.90
Rot. Bonds5

About 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium

1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium (PubChem CID 7436538) has the molecular formula C21H23F3N5+ and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
PubChem CID7436538
Molecular FormulaC21H23F3N5+
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
SMILESFC(F)(F)c1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H22F3N5/c22-21(23,24)18-11-9-17(10-12-18)19(28-13-5-2-6-14-28)20-25-26-27-29(20)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1/t19-/m1/s1
InChIKeySMILMKSWIKPTFU-LJQANCHMSA-O
XLogP2.90
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(S)-(1-benzyltetrazol-5-yl)-(4-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7396384
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985788
6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline
CID 7140793
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140876
1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
CID 1435418
4-[(S)-(4-chlorophenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7390819
3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 6970889
1-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidin-1-ium
CID 6985779

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The IUPAC name of 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium (CID 7436538) is 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium is FC(F)(F)c1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
The InChIKey is SMILMKSWIKPTFU-LJQANCHMSA-O. The full InChI is InChI=1S/C21H22F3N5/c22-21(23,24)18-11-9-17(10-12-18)19(28-13-5-2-6-14-28)20-25-26-27-29(20)15-16-7-3-1-4-8-16/h1,3-4,7-12,19H,2,5-6,13-15H2/p+1/t19-/m1/s1.
What are the key properties of 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium?
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium has a molecular weight of 402.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium is sourced from PubChem (CID 7436538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).