bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

C42H40F3NO8 — CID 86660572

IUPACbis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)C(=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)17(23)27-19(25)15(21)16(22)20(26)28-18(24)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16,21-22H,1-2H3/t16-;15-,16-/m11/s1
InChIKeyXKORKDWSQZMGEO-ZQUXZDNHSA-N
MW743.77 g/mol
LogP7.23
Rot. Bonds11

About bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 86660572) has the molecular formula C42H40F3NO8 and a molecular weight of 743.77 g/mol. Its IUPAC name is bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Namebis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID86660572
Molecular FormulaC42H40F3NO8
Molecular Weight743.77 g/mol
Exact Mass743.27
IUPAC Namebis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILESC[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)C(=O)OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)17(23)27-19(25)15(21)16(22)20(26)28-18(24)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16,21-22H,1-2H3/t16-;15-,16-/m11/s1
InChIKeyXKORKDWSQZMGEO-ZQUXZDNHSA-N
XLogP7.23
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.77
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine (CID 86660572) is bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12.Cc1ccc(C(=O)OC(=O)[C@H](O)[C@@H](O)C(=O)OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is XKORKDWSQZMGEO-ZQUXZDNHSA-N. The full InChI is InChI=1S/C22H22F3N.C20H18O8/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;1-11-3-7-13(8-4-11)17(23)27-19(25)15(21)16(22)20(26)28-18(24)14-9-5-12(2)6-10-14/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;3-10,15-16,21-22H,1-2H3/t16-;15-,16-/m11/s1.
What are the key properties of bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine?
bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 743.77 g/mol, XLogP of 7.23, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzoyl) (2R,3R)-2,3-dihydroxybutanedioate;N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 86660572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).