1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

C19H20F6N6O4S — CID 154884917

IUPAC1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n1
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-6-20(10-15-16-4-5-17-15)7-2-13(1)21-9-14(18-19-21)12-3-8-22-11-12;2*3-2(4,5)1(6)7/h3-5,8-9,11,13H,1-2,6-7,10H2,(H,16,17);2*(H,6,7)
InChIKeyZYZJTRVBUJVCLU-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.83
Rot. Bonds4

About 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)

1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884917) has the molecular formula C19H20F6N6O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884917
Molecular FormulaC19H20F6N6O4S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n1
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-6-20(10-15-16-4-5-17-15)7-2-13(1)21-9-14(18-19-21)12-3-8-22-11-12;2*3-2(4,5)1(6)7/h3-5,8-9,11,13H,1-2,6-7,10H2,(H,16,17);2*(H,6,7)
InChIKeyZYZJTRVBUJVCLU-UHFFFAOYSA-N
XLogP3.83
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) 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 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154884917) is 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1c[nH]c(CN2CCC(n3cc(-c4ccsc4)nn3)CC2)n1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZYZJTRVBUJVCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.2C2HF3O2/c1-6-20(10-15-16-4-5-17-15)7-2-13(1)21-9-14(18-19-21)12-3-8-22-11-12;2*3-2(4,5)1(6)7/h3-5,8-9,11,13H,1-2,6-7,10H2,(H,16,17);2*(H,6,7).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid)?
1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-4-(4-thiophen-3-yltriazol-1-yl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).