2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C18H18ClF3N4O — CID 91631631

IUPAC2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-4-2-3-5-14(13)19/h2-5,11H,6-10H2,1H3
InChIKeyXFUSKCLRYJMKOO-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.35
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 91631631) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID91631631
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1nc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-4-2-3-5-14(13)19/h2-5,11H,6-10H2,1H3
InChIKeyXFUSKCLRYJMKOO-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 91631631) is 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1nc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XFUSKCLRYJMKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-12-23-15(18(20,21)22)11-16(24-12)25-6-8-26(9-7-25)17(27)10-13-4-2-3-5-14(13)19/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 398.82 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91631631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).