(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine

C18H21FN6 — CID 29170110

IUPAC(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine
SMILESFc1ccc(-c2cn(C[C@H]3CCCN(Cc4ncc[nH]4)C3)nn2)cc1
InChIInChI=1S/C18H21FN6/c19-16-5-3-15(4-6-16)17-12-25(23-22-17)11-14-2-1-9-24(10-14)13-18-20-7-8-21-18/h3-8,12,14H,1-2,9-11,13H2,(H,20,21)/t14-/m0/s1
InChIKeyZVGWWJHDBZTMIZ-AWEZNQCLSA-N
MW340.41 g/mol
LogP2.72
Rot. Bonds5

About (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine

(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine (PubChem CID 29170110) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine.

Molecular Properties

Compound Name(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine
PubChem CID29170110
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine
SMILESFc1ccc(-c2cn(C[C@H]3CCCN(Cc4ncc[nH]4)C3)nn2)cc1
InChIInChI=1S/C18H21FN6/c19-16-5-3-15(4-6-16)17-12-25(23-22-17)11-14-2-1-9-24(10-14)13-18-20-7-8-21-18/h3-8,12,14H,1-2,9-11,13H2,(H,20,21)/t14-/m0/s1
InChIKeyZVGWWJHDBZTMIZ-AWEZNQCLSA-N
XLogP2.72
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine?
The IUPAC name of (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine (CID 29170110) is (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine.
What is the SMILES notation for (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine?
The canonical SMILES for (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine is Fc1ccc(-c2cn(C[C@H]3CCCN(Cc4ncc[nH]4)C3)nn2)cc1.
What is the InChIKey of (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine?
The InChIKey is ZVGWWJHDBZTMIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21FN6/c19-16-5-3-15(4-6-16)17-12-25(23-22-17)11-14-2-1-9-24(10-14)13-18-20-7-8-21-18/h3-8,12,14H,1-2,9-11,13H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine?
(3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine has a molecular weight of 340.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-1-(1H-imidazol-2-ylmethyl)piperidine is sourced from PubChem (CID 29170110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).