1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione

C30H24F6N2O3 — CID 173305962

IUPAC1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
SMILESO=C(C=CC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H24F6N2O3/c31-29(32,33)23-16-22(17-24(18-23)30(34,35)36)28(41)38-14-13-37(19-25(38)15-20-7-3-1-4-8-20)27(40)12-11-26(39)21-9-5-2-6-10-21/h1-12,16-18,25H,13-15,19H2/t25-/m1/s1
InChIKeyFVCXNANFLLLRJE-RUZDIDTESA-N
MW574.52 g/mol
LogP6.06
Rot. Bonds6

About 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione

1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione (PubChem CID 173305962) has the molecular formula C30H24F6N2O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
PubChem CID173305962
Molecular FormulaC30H24F6N2O3
Molecular Weight574.52 g/mol
Exact Mass574.17
IUPAC Name1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione
SMILESO=C(C=CC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1ccccc1
InChIInChI=1S/C30H24F6N2O3/c31-29(32,33)23-16-22(17-24(18-23)30(34,35)36)28(41)38-14-13-37(19-25(38)15-20-7-3-1-4-8-20)27(40)12-11-26(39)21-9-5-2-6-10-21/h1-12,16-18,25H,13-15,19H2/t25-/m1/s1
InChIKeyFVCXNANFLLLRJE-RUZDIDTESA-N
XLogP6.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
The IUPAC name of 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione (CID 173305962) is 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione.
What is the SMILES notation for 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
The canonical SMILES for 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione is O=C(C=CC(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccccc2)C1)c1ccccc1.
What is the InChIKey of 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
The InChIKey is FVCXNANFLLLRJE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H24F6N2O3/c31-29(32,33)23-16-22(17-24(18-23)30(34,35)36)28(41)38-14-13-37(19-25(38)15-20-7-3-1-4-8-20)27(40)12-11-26(39)21-9-5-2-6-10-21/h1-12,16-18,25H,13-15,19H2/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione?
1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione has a molecular weight of 574.52 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-benzyl-4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]-4-phenylbut-2-ene-1,4-dione is sourced from PubChem (CID 173305962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).