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

C20H16F6N2O2 — CID 16745937

IUPAC(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione
SMILESO=C1NC[C@H](c2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)6-7-28-16(11-27-17(29)18(28)30)13-4-2-1-3-5-13/h1-5,8-10,16H,6-7,11H2,(H,27,29)/t16-/m1/s1
InChIKeyFXYNQUMFNMHWTB-MRXNPFEDSA-N
MW430.35 g/mol
LogP3.97
Rot. Bonds4

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

(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione (PubChem CID 16745937) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione
PubChem CID16745937
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione
SMILESO=C1NC[C@H](c2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H16F6N2O2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)6-7-28-16(11-27-17(29)18(28)30)13-4-2-1-3-5-13/h1-5,8-10,16H,6-7,11H2,(H,27,29)/t16-/m1/s1
InChIKeyFXYNQUMFNMHWTB-MRXNPFEDSA-N
XLogP3.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.97
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

Vestipitant
CID 9832383
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
Figopitant
CID 9914857
N,N'-Dibenzyloxamide
CID 219253
Ksp-IA
CID 24901494
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(3S,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-oxamoylpiperidine-4-carboxamide
CID 57391771
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
Acetamide, N-(alpha-cyclohexylbenzyl)-2-(diethylamino)-
CID 209457

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione?
The IUPAC name of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione (CID 16745937) is (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione?
The canonical SMILES for (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione is O=C1NC[C@H](c2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione?
The InChIKey is FXYNQUMFNMHWTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c21-19(22,23)14-8-12(9-15(10-14)20(24,25)26)6-7-28-16(11-27-17(29)18(28)30)13-4-2-1-3-5-13/h1-5,8-10,16H,6-7,11H2,(H,27,29)/t16-/m1/s1.
What are the key properties of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione?
(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione has a molecular weight of 430.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-phenylpiperazine-2,3-dione is sourced from PubChem (CID 16745937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).