(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione

C18H20F6N2O2 — CID 16745903

IUPAC(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione
SMILESCCCC[C@@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O2/c1-2-3-4-14-10-25-15(27)16(28)26(14)6-5-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h7-9,14H,2-6,10H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyVUELDHYINOEILV-CQSZACIVSA-N
MW410.36 g/mol
LogP3.78
Rot. Bonds6

About (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione

(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione (PubChem CID 16745903) has the molecular formula C18H20F6N2O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione.

Molecular Properties

Compound Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione
PubChem CID16745903
Molecular FormulaC18H20F6N2O2
Molecular Weight410.36 g/mol
Exact Mass410.14
IUPAC Name(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione
SMILESCCCC[C@@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H20F6N2O2/c1-2-3-4-14-10-25-15(27)16(28)26(14)6-5-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h7-9,14H,2-6,10H2,1H3,(H,25,27)/t14-/m1/s1
InChIKeyVUELDHYINOEILV-CQSZACIVSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methylpiperazin-2-one
CID 23646443
N-Phenethyl-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide
CID 1875372
2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(3-phenylpropyl)acetamide
CID 23723417
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((diethylamino)methyl)piperazin-2-one
CID 25056001
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((ethyl(methyl)amino)methyl)piperazin-2-one
CID 25056003
2-[[2-[4-[5-Fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 57397741
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
CID 76313916
CID 76313916
Acetamide, N-(alpha-methyl-m-trifluoromethylphenethyl)-
CID 38514
2(1H)-Pyridinone, 4-(3,5-dimethylphenyl)methyl-5-ethyl-6-methyl-3-(1-piperidinyl)-
CID 486854

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione?
The IUPAC name of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione (CID 16745903) is (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione.
What is the SMILES notation for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione?
The canonical SMILES for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione is CCCC[C@@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione?
The InChIKey is VUELDHYINOEILV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20F6N2O2/c1-2-3-4-14-10-25-15(27)16(28)26(14)6-5-11-7-12(17(19,20)21)9-13(8-11)18(22,23)24/h7-9,14H,2-6,10H2,1H3,(H,25,27)/t14-/m1/s1.
What are the key properties of (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione?
(6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione has a molecular weight of 410.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-butylpiperazine-2,3-dione is sourced from PubChem (CID 16745903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).