2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine

C18H20F3N7 — CID 72889117

IUPAC2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H20F3N7/c1-26-16(11-27-8-6-22-12-27)24-25-17(26)13-3-2-7-28(10-13)15-9-14(4-5-23-15)18(19,20)21/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
InChIKeyPJZHESAIZIALAK-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.86
Rot. Bonds4

About 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine

2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine (PubChem CID 72889117) has the molecular formula C18H20F3N7 and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine
PubChem CID72889117
Molecular FormulaC18H20F3N7
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C18H20F3N7/c1-26-16(11-27-8-6-22-12-27)24-25-17(26)13-3-2-7-28(10-13)15-9-14(4-5-23-15)18(19,20)21/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
InChIKeyPJZHESAIZIALAK-UHFFFAOYSA-N
XLogP2.86
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine (CID 72889117) is 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine is Cn1c(Cn2ccnc2)nnc1C1CCCN(c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is PJZHESAIZIALAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7/c1-26-16(11-27-8-6-22-12-27)24-25-17(26)13-3-2-7-28(10-13)15-9-14(4-5-23-15)18(19,20)21/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3.
What are the key properties of 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine?
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 391.40 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 72889117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).