[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone

C26H30ClF3N6O2 — CID 78120718

IUPAC[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)C(CO)C3)cc21
InChIInChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3
InChIKeySHJHGRNMYKWJND-UHFFFAOYSA-N
MW551.01 g/mol
LogP3.86
Rot. Bonds5

About [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone

[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone (PubChem CID 78120718) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
PubChem CID78120718
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Name[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)C(CO)C3)cc21
InChIInChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3
InChIKeySHJHGRNMYKWJND-UHFFFAOYSA-N
XLogP3.86
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone 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 [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone (CID 78120718) is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)C(CO)C3)cc21.
What is the InChIKey of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is SHJHGRNMYKWJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3.
What are the key properties of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone?
[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 551.01 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 78120718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).