4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H19F3N6O2 — CID 47050251

IUPAC4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)17-12-16(30-14-25-13-26-30)6-7-18(17)27-20(32)29-10-8-28(9-11-29)19(31)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,27,32)
InChIKeyPIKLNQPQEPODRL-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.28
Rot. Bonds3

About 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 47050251) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID47050251
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)17-12-16(30-14-25-13-26-30)6-7-18(17)27-20(32)29-10-8-28(9-11-29)19(31)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,27,32)
InChIKeyPIKLNQPQEPODRL-UHFFFAOYSA-N
XLogP3.28
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide 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

2-(4-benzoylpiperazin-1-yl)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 31375697
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 52503226
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42962588
phenyl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145824
4-benzoyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112825360
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 47050276
[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548794
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carboxamide
CID 3772899
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 52502872
N-[2-(1,2,4-triazol-1-yl)phenyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 167751484
(4-benzylpiperidin-1-yl)-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 27162681

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 47050251) is 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(-n2cncn2)cc1C(F)(F)F)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is PIKLNQPQEPODRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)17-12-16(30-14-25-13-26-30)6-7-18(17)27-20(32)29-10-8-28(9-11-29)19(31)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H,27,32).
What are the key properties of 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 47050251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).