1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C18H18F3N5O2 — CID 109303213

IUPAC1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C18H18F3N5O2/c1-12(27)25-8-10-26(11-9-25)16(28)15-6-7-22-17(24-15)23-14-4-2-13(3-5-14)18(19,20)21/h2-7H,8-11H2,1H3,(H,22,23,24)
InChIKeyZYEDRORRJMPZRD-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.54
Rot. Bonds3

About 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109303213) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109303213
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Name1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C18H18F3N5O2/c1-12(27)25-8-10-26(11-9-25)16(28)15-6-7-22-17(24-15)23-14-4-2-13(3-5-14)18(19,20)21/h2-7H,8-11H2,1H3,(H,22,23,24)
InChIKeyZYEDRORRJMPZRD-UHFFFAOYSA-N
XLogP2.54
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[4-(trifluoromethyl)anilino]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209109
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109314651
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302324
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
methyl 4-[[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302322
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109310523
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109303213) is 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZYEDRORRJMPZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-12(27)25-8-10-26(11-9-25)16(28)15-6-7-22-17(24-15)23-14-4-2-13(3-5-14)18(19,20)21/h2-7H,8-11H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 393.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(trifluoromethyl)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).