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

C27H27FN2O3 — CID 122600868

IUPAC(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-33-25-14-11-22(12-15-25)27(32)29-18-24(13-10-20-6-3-2-4-7-20)30(26(31)19-29)17-21-8-5-9-23(28)16-21/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1
InChIKeyOJKYRTHPTCPCAJ-DEOSSOPVSA-N
MW446.52 g/mol
LogP4.32
Rot. Bonds7

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

(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600868) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600868
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-33-25-14-11-22(12-15-25)27(32)29-18-24(13-10-20-6-3-2-4-7-20)30(26(31)19-29)17-21-8-5-9-23(28)16-21/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1
InChIKeyOJKYRTHPTCPCAJ-DEOSSOPVSA-N
XLogP4.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperazin-2-one
CID 122600866
(6S)-4-(4-ethoxybenzoyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600765
(6S)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one
CID 122601030
(6S)-4-(5-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 155534907
(6S)-6-benzyl-4-[4-(cyclopropylmethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600841
(6S)-4-(1,3-benzodioxole-5-carbonyl)-1-[[3-(fluoromethyl)phenyl]methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600984
(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
CID 122600783
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
(6S)-6-but-3-enyl-4-(4-methoxybenzoyl)-1-[(4-methylsulfanylphenyl)methyl]piperazin-2-one
CID 145164186
(6S)-4-(4-acetylbenzoyl)-1,6-dibenzylpiperazin-2-one
CID 122600546
(6S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600860
(6S)-6-[(4-benzoylpiperazin-1-yl)methyl]-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600462

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one (CID 122600868) is (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is OJKYRTHPTCPCAJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-33-25-14-11-22(12-15-25)27(32)29-18-24(13-10-20-6-3-2-4-7-20)30(26(31)19-29)17-21-8-5-9-23(28)16-21/h2-9,11-12,14-16,24H,10,13,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one?
(6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 446.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(3-fluorophenyl)methyl]-4-(4-methoxybenzoyl)-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).