(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one

C18H16ClFN2O2 — CID 93322159

IUPAC(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H16ClFN2O2/c1-12-17(23)22(14-7-8-16(20)15(19)11-14)10-9-21(12)18(24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeyNNGGGJCXJPKAKV-GFCCVEGCSA-N
MW346.79 g/mol
LogP3.36
Rot. Bonds2

About (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one

(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one (PubChem CID 93322159) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
PubChem CID93322159
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C18H16ClFN2O2/c1-12-17(23)22(14-7-8-16(20)15(19)11-14)10-9-21(12)18(24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
InChIKeyNNGGGJCXJPKAKV-GFCCVEGCSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one?
The IUPAC name of (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one (CID 93322159) is (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one.
What is the SMILES notation for (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one?
The canonical SMILES for (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one is C[C@@H]1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccccc1.
What is the InChIKey of (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one?
The InChIKey is NNGGGJCXJPKAKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-12-17(23)22(14-7-8-16(20)15(19)11-14)10-9-21(12)18(24)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1.
What are the key properties of (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one?
(3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one has a molecular weight of 346.79 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzoyl-1-(3-chloro-4-fluorophenyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 93322159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).