[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C18H22F3N5O2 — CID 22122352

IUPAC[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C(O)Cn1cncn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-13(16(27)10-26-12-22-11-23-26)24-6-8-25(9-7-24)17(28)14-2-4-15(5-3-14)18(19,20)21/h2-5,11-13,16,27H,6-10H2,1H3
InChIKeyDGKNEGCAMODCRO-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.50
Rot. Bonds5

About [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 22122352) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID22122352
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C(O)Cn1cncn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H22F3N5O2/c1-13(16(27)10-26-12-22-11-23-26)24-6-8-25(9-7-24)17(28)14-2-4-15(5-3-14)18(19,20)21/h2-5,11-13,16,27H,6-10H2,1H3
InChIKeyDGKNEGCAMODCRO-UHFFFAOYSA-N
XLogP1.50
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methyl-1-(1,2,4-triazol-1-yl)butan-2-yl]-4-(trifluoromethyl)benzamide
CID 122162145
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71783092
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 67780080
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246

Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 22122352) is [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C(O)Cn1cncn1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is DGKNEGCAMODCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-13(16(27)10-26-12-22-11-23-26)24-6-8-25(9-7-24)17(28)14-2-4-15(5-3-14)18(19,20)21/h2-5,11-13,16,27H,6-10H2,1H3.
What are the key properties of [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 397.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 22122352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).