(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one

C20H20ClFN2O3 — CID 164640274

IUPAC(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one
SMILESCOc1cccc(CCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2Cl)c1F
InChIInChI=1S/C20H20ClFN2O3/c1-27-16-8-4-5-13(18(16)22)9-10-17(25)24-12-11-23-20(26)19(24)14-6-2-3-7-15(14)21/h2-8,19H,9-12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyCETNWJDVZWIWGV-IBGZPJMESA-N
MW390.84 g/mol
LogP3.12
Rot. Bonds5

About (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one

(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one (PubChem CID 164640274) has the molecular formula C20H20ClFN2O3 and a molecular weight of 390.84 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one
PubChem CID164640274
Molecular FormulaC20H20ClFN2O3
Molecular Weight390.84 g/mol
Exact Mass390.11
IUPAC Name(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one
SMILESCOc1cccc(CCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2Cl)c1F
InChIInChI=1S/C20H20ClFN2O3/c1-27-16-8-4-5-13(18(16)22)9-10-17(25)24-12-11-23-20(26)19(24)14-6-2-3-7-15(14)21/h2-8,19H,9-12H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyCETNWJDVZWIWGV-IBGZPJMESA-N
XLogP3.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one?
The IUPAC name of (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one (CID 164640274) is (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one is COc1cccc(CCC(=O)N2CCNC(=O)[C@@H]2c2ccccc2Cl)c1F.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one?
The InChIKey is CETNWJDVZWIWGV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClFN2O3/c1-27-16-8-4-5-13(18(16)22)9-10-17(25)24-12-11-23-20(26)19(24)14-6-2-3-7-15(14)21/h2-8,19H,9-12H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one?
(3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one has a molecular weight of 390.84 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-4-[3-(2-fluoro-3-methoxyphenyl)propanoyl]piperazin-2-one is sourced from PubChem (CID 164640274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).