(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one

C27H26ClFN2O3 — CID 155543328

IUPAC(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H26ClFN2O3/c1-34-23-12-9-21(10-13-23)27(33)30-17-22(11-7-19-5-3-2-4-6-19)31(26(32)18-30)16-20-8-14-25(29)24(28)15-20/h2-6,8-10,12-15,22H,7,11,16-18H2,1H3/t22-/m0/s1
InChIKeyODPXXNZONUCHCT-QFIPXVFZSA-N
MW480.97 g/mol
LogP4.97
Rot. Bonds7

About (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one

(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (PubChem CID 155543328) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
PubChem CID155543328
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Name(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H26ClFN2O3/c1-34-23-12-9-21(10-13-23)27(33)30-17-22(11-7-19-5-3-2-4-6-19)31(26(32)18-30)16-20-8-14-25(29)24(28)15-20/h2-6,8-10,12-15,22H,7,11,16-18H2,1H3/t22-/m0/s1
InChIKeyODPXXNZONUCHCT-QFIPXVFZSA-N
XLogP4.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (CID 155543328) is (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is ODPXXNZONUCHCT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-34-23-12-9-21(10-13-23)27(33)30-17-22(11-7-19-5-3-2-4-6-19)31(26(32)18-30)16-20-8-14-25(29)24(28)15-20/h2-6,8-10,12-15,22H,7,11,16-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
(6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 480.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 155543328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).