(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

C16H23F3N6 — CID 100748536

IUPAC(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H23F3N6/c1-15(2,3)25-13(21-10-22-25)9-24-6-4-5-11(8-24)14-20-7-12(23-14)16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyHLAFGAWFEOIUSG-LLVKDONJSA-N
MW356.40 g/mol
LogP3.15
Rot. Bonds3

About (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (PubChem CID 100748536) has the molecular formula C16H23F3N6 and a molecular weight of 356.40 g/mol. Its IUPAC name is (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
PubChem CID100748536
Molecular FormulaC16H23F3N6
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Name(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
SMILESCC(C)(C)n1ncnc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H23F3N6/c1-15(2,3)25-13(21-10-22-25)9-24-6-4-5-11(8-24)14-20-7-12(23-14)16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyHLAFGAWFEOIUSG-LLVKDONJSA-N
XLogP3.15
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The IUPAC name of (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (CID 100748536) is (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine.
What is the SMILES notation for (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The canonical SMILES for (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine is CC(C)(C)n1ncnc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The InChIKey is HLAFGAWFEOIUSG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23F3N6/c1-15(2,3)25-13(21-10-22-25)9-24-6-4-5-11(8-24)14-20-7-12(23-14)16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
(3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine has a molecular weight of 356.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine is sourced from PubChem (CID 100748536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).