(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

C29H18F3NO5 — CID 98387850

IUPAC(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C29H18F3NO5/c30-29(31,32)19-8-5-9-20(15-19)33-27(36)25(35)23(26-21-10-3-4-11-22(21)28(37)38-26)24(34)18-13-12-16-6-1-2-7-17(16)14-18/h1-15,23,26H,(H,33,36)/t23-,26-/m1/s1
InChIKeyDJZHPEBBJKDWBL-ZEQKJWHPSA-N
MW517.46 g/mol
LogP5.78
Rot. Bonds6

About (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 98387850) has the molecular formula C29H18F3NO5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID98387850
Molecular FormulaC29H18F3NO5
Molecular Weight517.46 g/mol
Exact Mass517.11
IUPAC Name(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C29H18F3NO5/c30-29(31,32)19-8-5-9-20(15-19)33-27(36)25(35)23(26-21-10-3-4-11-22(21)28(37)38-26)24(34)18-13-12-16-6-1-2-7-17(16)14-18/h1-15,23,26H,(H,33,36)/t23-,26-/m1/s1
InChIKeyDJZHPEBBJKDWBL-ZEQKJWHPSA-N
XLogP5.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98389719
2-N-[3-(trifluoromethyl)phenyl]naphthalene-2,7-dicarboxamide
CID 68648982
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
(3R)-3-[(E)-1-nitro-2-[3-(trifluoromethyl)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40520903
4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1472523
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
6-fluoro-1-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 4905050
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049

Frequently Asked Questions

What is the IUPAC name of (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 98387850) is (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(Nc1cccc(C(F)(F)F)c1)C(=O)[C@@H](C(=O)c1ccc2ccccc2c1)[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is DJZHPEBBJKDWBL-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H18F3NO5/c30-29(31,32)19-8-5-9-20(15-19)33-27(36)25(35)23(26-21-10-3-4-11-22(21)28(37)38-26)24(34)18-13-12-16-6-1-2-7-17(16)14-18/h1-15,23,26H,(H,33,36)/t23-,26-/m1/s1.
What are the key properties of (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 517.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 98387850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).