1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone

C22H22F3N5O2 — CID 68687006

IUPAC1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)C1
InChIInChI=1S/C22H22F3N5O2/c1-29-10-11-30(19(31)14-32-17-8-3-2-4-9-17)18(13-29)21-26-20(27-28-21)15-6-5-7-16(12-15)22(23,24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyKOHGQBLJUIRTRB-GOSISDBHSA-N
MW445.45 g/mol
LogP3.38
Rot. Bonds5

About 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone

1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 68687006) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID68687006
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESCN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)C1
InChIInChI=1S/C22H22F3N5O2/c1-29-10-11-30(19(31)14-32-17-8-3-2-4-9-17)18(13-29)21-26-20(27-28-21)15-6-5-7-16(12-15)22(23,24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m1/s1
InChIKeyKOHGQBLJUIRTRB-GOSISDBHSA-N
XLogP3.38
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone (CID 68687006) is 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is CN1CCN(C(=O)COc2ccccc2)[C@@H](c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)C1.
What is the InChIKey of 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is KOHGQBLJUIRTRB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-29-10-11-30(19(31)14-32-17-8-3-2-4-9-17)18(13-29)21-26-20(27-28-21)15-6-5-7-16(12-15)22(23,24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 445.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-methyl-2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).