2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal

C26H29F3N6O4 — CID 174636184

IUPAC2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal
SMILESO=CC(COc1ccc(OC(F)(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C26H29F3N6O4/c27-26(28,29)39-22-4-2-21(3-5-22)38-17-20(16-36)34-13-11-33(12-14-34)19-7-9-35(10-8-19)25(37)18-1-6-23-24(15-18)31-32-30-23/h1-6,15-16,19-20H,7-14,17H2,(H,30,31,32)
InChIKeyWAZBPXMFACDZQN-UHFFFAOYSA-N
MW546.55 g/mol
LogP2.73
Rot. Bonds8

About 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal

2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal (PubChem CID 174636184) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal.

Molecular Properties

Compound Name2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal
PubChem CID174636184
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal
SMILESO=CC(COc1ccc(OC(F)(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
InChIInChI=1S/C26H29F3N6O4/c27-26(28,29)39-22-4-2-21(3-5-22)38-17-20(16-36)34-13-11-33(12-14-34)19-7-9-35(10-8-19)25(37)18-1-6-23-24(15-18)31-32-30-23/h1-6,15-16,19-20H,7-14,17H2,(H,30,31,32)
InChIKeyWAZBPXMFACDZQN-UHFFFAOYSA-N
XLogP2.73
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal 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-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal?
The IUPAC name of 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal (CID 174636184) is 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal.
What is the SMILES notation for 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal?
The canonical SMILES for 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal is O=CC(COc1ccc(OC(F)(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.
What is the InChIKey of 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal?
The InChIKey is WAZBPXMFACDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c27-26(28,29)39-22-4-2-21(3-5-22)38-17-20(16-36)34-13-11-33(12-14-34)19-7-9-35(10-8-19)25(37)18-1-6-23-24(15-18)31-32-30-23/h1-6,15-16,19-20H,7-14,17H2,(H,30,31,32).
What are the key properties of 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal?
2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal has a molecular weight of 546.55 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenoxy]propanal is sourced from PubChem (CID 174636184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).