[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone

C29H25F3N6O2 — CID 142408747

IUPAC[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone
SMILESCc1nc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(F)(F)F)ccc5o4)c3)CC2)n[nH]1
InChIInChI=1S/C29H25F3N6O2/c1-18-33-26(36-35-18)25(19-6-3-2-4-7-19)37-12-14-38(15-13-37)28(39)21-9-5-8-20(16-21)27-34-23-17-22(29(30,31)32)10-11-24(23)40-27/h2-11,16-17,25H,12-15H2,1H3,(H,33,35,36)
InChIKeyQCOZRNZVBGSKGM-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.49
Rot. Bonds5

About [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone

[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone (PubChem CID 142408747) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone
PubChem CID142408747
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone
SMILESCc1nc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(F)(F)F)ccc5o4)c3)CC2)n[nH]1
InChIInChI=1S/C29H25F3N6O2/c1-18-33-26(36-35-18)25(19-6-3-2-4-7-19)37-12-14-38(15-13-37)28(39)21-9-5-8-20(16-21)27-34-23-17-22(29(30,31)32)10-11-24(23)40-27/h2-11,16-17,25H,12-15H2,1H3,(H,33,35,36)
InChIKeyQCOZRNZVBGSKGM-UHFFFAOYSA-N
XLogP5.49
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone 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-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The IUPAC name of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone (CID 142408747) is [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone.
What is the SMILES notation for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The canonical SMILES for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone is Cc1nc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(F)(F)F)ccc5o4)c3)CC2)n[nH]1.
What is the InChIKey of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
The InChIKey is QCOZRNZVBGSKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-18-33-26(36-35-18)25(19-6-3-2-4-7-19)37-12-14-38(15-13-37)28(39)21-9-5-8-20(16-21)27-34-23-17-22(29(30,31)32)10-11-24(23)40-27/h2-11,16-17,25H,12-15H2,1H3,(H,33,35,36).
What are the key properties of [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone?
[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone has a molecular weight of 546.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone is sourced from PubChem (CID 142408747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).