4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one

C17H18ClF3N2O3 — CID 25270801

IUPAC4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1CC1CCCO1
InChIInChI=1S/C17H18ClF3N2O3/c18-15-12(4-1-5-13(15)17(19,20)21)16(25)23-7-6-22(14(24)10-23)9-11-3-2-8-26-11/h1,4-5,11H,2-3,6-10H2
InChIKeyACIGYBBWLJMRHH-UHFFFAOYSA-N
MW390.79 g/mol
LogP2.82
Rot. Bonds3

About 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one

4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one (PubChem CID 25270801) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
PubChem CID25270801
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Name4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one
SMILESO=C1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1CC1CCCO1
InChIInChI=1S/C17H18ClF3N2O3/c18-15-12(4-1-5-13(15)17(19,20)21)16(25)23-7-6-22(14(24)10-23)9-11-3-2-8-26-11/h1,4-5,11H,2-3,6-10H2
InChIKeyACIGYBBWLJMRHH-UHFFFAOYSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one (CID 25270801) is 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one is O=C1CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1CC1CCCO1.
What is the InChIKey of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one?
The InChIKey is ACIGYBBWLJMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c18-15-12(4-1-5-13(15)17(19,20)21)16(25)23-7-6-22(14(24)10-23)9-11-3-2-8-26-11/h1,4-5,11H,2-3,6-10H2.
What are the key properties of 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one?
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one has a molecular weight of 390.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(oxolan-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 25270801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).