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

C21H24F6N2O2 — CID 53299357

IUPAC(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione
SMILESO=C1NC[C@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h8-9,11,13,17H,1-7,10,12H2,(H,28,30)/t17-/m0/s1
InChIKeyKLBPJGFWNQLTQY-KRWDZBQOSA-N
MW450.42 g/mol
LogP4.56
Rot. Bonds5

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

(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione (PubChem CID 53299357) has the molecular formula C21H24F6N2O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione
PubChem CID53299357
Molecular FormulaC21H24F6N2O2
Molecular Weight450.42 g/mol
Exact Mass450.17
IUPAC Name(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione
SMILESO=C1NC[C@H](CC2CCCCC2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h8-9,11,13,17H,1-7,10,12H2,(H,28,30)/t17-/m0/s1
InChIKeyKLBPJGFWNQLTQY-KRWDZBQOSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.56
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

1-Piperidineacetamide, N-(diphenylmethyl)-
CID 216494
5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
CID 155289396
N-Phenethyl-N'-(2,2,6,6-tetramethyl-piperidin-4-yl)-oxalamide
CID 1875372
(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
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 44358520
2-[[2-[4-[5-Fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 57397741
(3R,4R)-1-(2-acetamidoacetyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 57403990
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
CID 76313916
CID 76313916
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(4-phenylpiperidin-1-yl)ethylamino)acetamide
CID 11843812
2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16192263

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione?
The IUPAC name of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione (CID 53299357) is (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione is O=C1NC[C@H](CC2CCCCC2)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-(cyclohexylmethyl)piperazine-2,3-dione?
The InChIKey is KLBPJGFWNQLTQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24F6N2O2/c22-20(23,24)15-8-14(9-16(11-15)21(25,26)27)6-7-29-17(12-28-18(30)19(29)31)10-13-4-2-1-3-5-13/h8-9,11,13,17H,1-7,10,12H2,(H,28,30)/t17-/m0/s1.
What are the key properties of (6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione?
(6S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-(cyclohexylmethyl)piperazine-2,3-dione has a molecular weight of 450.42 g/mol, XLogP of 4.56, 5 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-(cyclohexylmethyl)piperazine-2,3-dione is sourced from PubChem (CID 53299357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).