3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one

C21H18ClF3N4O — CID 91624936

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H18ClF3N4O/c22-18-8-6-14(10-17(18)21(23,24)25)7-9-20(30)28-11-16(12-28)29-13-19(26-27-29)15-4-2-1-3-5-15/h1-6,8,10,13,16H,7,9,11-12H2
InChIKeyQHTLUIDMNUSJAQ-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.63
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one (PubChem CID 91624936) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
PubChem CID91624936
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C21H18ClF3N4O/c22-18-8-6-14(10-17(18)21(23,24)25)7-9-20(30)28-11-16(12-28)29-13-19(26-27-29)15-4-2-1-3-5-15/h1-6,8,10,13,16H,7,9,11-12H2
InChIKeyQHTLUIDMNUSJAQ-UHFFFAOYSA-N
XLogP4.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one 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

3-(4-methylsulfanylphenyl)-1-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 99986656
N-ethyl-4-oxo-4-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]butanamide
CID 146131664
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-phenylpropan-1-one
CID 121189876
2-(benzotriazol-1-yl)-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 91624960
N-[2-oxo-2-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethyl]benzamide
CID 75473398
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814479
1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 75473418
3-(3-methylthiophen-2-yl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149986
3-(4-chloro-3-fluorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 91814731
2-[(2S)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342629
2-benzylsulfanyl-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986511
2-[(2R)-oxolan-2-yl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]ethanone
CID 97342630

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one (CID 91624936) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)c(C(F)(F)F)c1)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
The InChIKey is QHTLUIDMNUSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c22-18-8-6-14(10-17(18)21(23,24)25)7-9-20(30)28-11-16(12-28)29-13-19(26-27-29)15-4-2-1-3-5-15/h1-6,8,10,13,16H,7,9,11-12H2.
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one has a molecular weight of 434.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 91624936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).