[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone

C22H22FN5O2 — CID 71604084

IUPAC[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C22H22FN5O2/c1-22(2)14-26(20(29)16-7-6-8-17(23)13-16)11-12-27(22)21(30)19-24-15-28(25-19)18-9-4-3-5-10-18/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyCUXUSQHPLLGORX-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.78
Rot. Bonds3

About [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 71604084) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID71604084
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C22H22FN5O2/c1-22(2)14-26(20(29)16-7-6-8-17(23)13-16)11-12-27(22)21(30)19-24-15-28(25-19)18-9-4-3-5-10-18/h3-10,13,15H,11-12,14H2,1-2H3
InChIKeyCUXUSQHPLLGORX-UHFFFAOYSA-N
XLogP2.78
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 71604148
[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
CID 86688295
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
CID 71604016
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
CID 123511565
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 86688316
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 123801362

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone (CID 71604084) is [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone is CC1(C)CN(C(=O)c2cccc(F)c2)CCN1C(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is CUXUSQHPLLGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-22(2)14-26(20(29)16-7-6-8-17(23)13-16)11-12-27(22)21(30)19-24-15-28(25-19)18-9-4-3-5-10-18/h3-10,13,15H,11-12,14H2,1-2H3.
What are the key properties of [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 407.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 71604084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).