[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate

C20H23F3N4O3 — CID 174775054

IUPAC[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)cc2Oc2ncccn2)CC1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)17(28)30-27-11-9-26(10-12-27)15-6-5-14(20(21,22)23)13-16(15)29-18-24-7-4-8-25-18/h4-8,13H,9-12H2,1-3H3
InChIKeyUSCNXVBBNIMKJJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.91
Rot. Bonds4

About [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174775054) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174775054
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)cc2Oc2ncccn2)CC1
InChIInChI=1S/C20H23F3N4O3/c1-19(2,3)17(28)30-27-11-9-26(10-12-27)15-6-5-14(20(21,22)23)13-16(15)29-18-24-7-4-8-25-18/h4-8,13H,9-12H2,1-3H3
InChIKeyUSCNXVBBNIMKJJ-UHFFFAOYSA-N
XLogP3.91
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175305204
[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174667909
[4-[[2-bromo-4-(trifluoromethyl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174544278
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174557478
4-methyl-2-[2-piperazin-1-yl-5-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxamide
CID 141422989
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653
1-[2-methoxy-4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 121225637
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113078675

Frequently Asked Questions

What is the IUPAC name of [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174775054) is [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2ccc(C(F)(F)F)cc2Oc2ncccn2)CC1.
What is the InChIKey of [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is USCNXVBBNIMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-19(2,3)17(28)30-27-11-9-26(10-12-27)15-6-5-14(20(21,22)23)13-16(15)29-18-24-7-4-8-25-18/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 424.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-pyrimidin-2-yloxy-4-(trifluoromethyl)phenyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).