(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C24H22F3N3O3 — CID 122600940

IUPAC(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cocn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-8-4-7-18(11-19)12-30-20(10-9-17-5-2-1-3-6-17)13-29(14-22(30)31)23(32)21-15-33-16-28-21/h1-8,11,15-16,20H,9-10,12-14H2/t20-/m0/s1
InChIKeyZEUIPUGGKFTANB-FQEVSTJZSA-N
MW457.45 g/mol
LogP4.18
Rot. Bonds6

About (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one

(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 122600940) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID122600940
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C(c1cocn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-8-4-7-18(11-19)12-30-20(10-9-17-5-2-1-3-6-17)13-29(14-22(30)31)23(32)21-15-33-16-28-21/h1-8,11,15-16,20H,9-10,12-14H2/t20-/m0/s1
InChIKeyZEUIPUGGKFTANB-FQEVSTJZSA-N
XLogP4.18
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 122600940) is (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C(c1cocn1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is ZEUIPUGGKFTANB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)19-8-4-7-18(11-19)12-30-20(10-9-17-5-2-1-3-6-17)13-29(14-22(30)31)23(32)21-15-33-16-28-21/h1-8,11,15-16,20H,9-10,12-14H2/t20-/m0/s1.
What are the key properties of (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
(6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 457.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(1,3-oxazole-4-carbonyl)-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 122600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).