2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H20F5N7O — CID 71665951

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H20F5N7O/c26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h1-10H,11-15H2
InChIKeyZMKOIRSYFZBYQR-UHFFFAOYSA-N
MW529.47 g/mol
LogP4.05
Rot. Bonds5

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 71665951) has the molecular formula C25H20F5N7O and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID71665951
Molecular FormulaC25H20F5N7O
Molecular Weight529.47 g/mol
Exact Mass529.16
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H20F5N7O/c26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h1-10H,11-15H2
InChIKeyZMKOIRSYFZBYQR-UHFFFAOYSA-N
XLogP4.05
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

CID 155385439
CID 155385439
CID 165368930
CID 165368930
CID 10207236
CID 10207236
CID 25227472
CID 25227472
CID 57749966
CID 57749966
CID 57749996
CID 57749996
CID 57750000
CID 57750000
CID 57750004
CID 57750004
CID 129116809
CID 129116809
CID 129136448
CID 129136448
CID 156821433
CID 156821433
CID 1094006
CID 1094006

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 71665951) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is ZMKOIRSYFZBYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N7O/c26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h1-10H,11-15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 529.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71665951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).