1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

C18H18F4N4O2 — CID 46901908

IUPAC1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyMEFMKXUHBCMRKM-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.22
Rot. Bonds4

About 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 46901908) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID46901908
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3
InChIKeyMEFMKXUHBCMRKM-UHFFFAOYSA-N
XLogP2.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 46901908) is 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is Cn1cc(C(F)(F)F)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is MEFMKXUHBCMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-24-10-14(18(20,21)22)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(19)5-3-12/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 398.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[1-methyl-4-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46901908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).