2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

C21H18ClF3N4O2 — CID 137299362

IUPAC2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-16-4-6-17(7-5-16)29-20(31)26-18(27-29)13-8-10-28(11-9-13)19(30)14-2-1-3-15(12-14)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27,31)
InChIKeyCDNCPUOUHKELLD-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.25
Rot. Bonds3

About 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one

2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (PubChem CID 137299362) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
PubChem CID137299362
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1
InChIInChI=1S/C21H18ClF3N4O2/c22-16-4-6-17(7-5-16)29-20(31)26-18(27-29)13-8-10-28(11-9-13)19(30)14-2-1-3-15(12-14)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27,31)
InChIKeyCDNCPUOUHKELLD-UHFFFAOYSA-N
XLogP4.25
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299385
3-[1-(2-Chloro-4-fluorobenzoyl)piperidin-4-YL]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91906945
5-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299324
5-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299337
2-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299353
5-[1-(4-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299490
2-(4-fluorophenyl)-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4H-1,2,4-triazol-3-one
CID 137299493
5-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890698
2-(4-fluorophenyl)-5-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299343
2-(4-chlorophenyl)-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299363
2-(4-chlorophenyl)-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299375
2-(4-chlorophenyl)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299376

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one (CID 137299362) is 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is O=C(c1cccc(C(F)(F)F)c1)N1CCC(c2nn(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
The InChIKey is CDNCPUOUHKELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-16-4-6-17(7-5-16)29-20(31)26-18(27-29)13-8-10-28(11-9-13)19(30)14-2-1-3-15(12-14)21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27,31).
What are the key properties of 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one has a molecular weight of 450.85 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137299362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).