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

C25H14Cl2F3NO5 — CID 98389719

IUPAC(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-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)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C25H14Cl2F3NO5/c26-17-9-8-12(10-18(17)27)20(32)19(22-15-6-1-2-7-16(15)24(35)36-22)21(33)23(34)31-14-5-3-4-13(11-14)25(28,29)30/h1-11,19,22H,(H,31,34)/t19-,22-/m0/s1
InChIKeyKFNAOMPDUGIGJS-UGKGYDQZSA-N
MW536.29 g/mol
LogP5.93
Rot. Bonds6

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

(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 98389719) has the molecular formula C25H14Cl2F3NO5 and a molecular weight of 536.29 g/mol. Its IUPAC name is (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID98389719
Molecular FormulaC25H14Cl2F3NO5
Molecular Weight536.29 g/mol
Exact Mass535.02
IUPAC Name(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-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)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21
InChIInChI=1S/C25H14Cl2F3NO5/c26-17-9-8-12(10-18(17)27)20(32)19(22-15-6-1-2-7-16(15)24(35)36-22)21(33)23(34)31-14-5-3-4-13(11-14)25(28,29)30/h1-11,19,22H,(H,31,34)/t19-,22-/m0/s1
InChIKeyKFNAOMPDUGIGJS-UGKGYDQZSA-N
XLogP5.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.29
LogP ≤ 55.93
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

(3R)-4-naphthalen-2-yl-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 98387850
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-6-phenylhex-5-enamide
CID 6148734
(3S)-N-(4-bromo-2,6-dimethylphenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 98394137
(3S)-N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98535451
N-(4-chloro-2-nitrophenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide
CID 4063589
(3S)-N-(2,4-dimethylphenyl)-4-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 124632097
4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 887218
5-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110391322
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
(2E,3S)-N-(3-chlorophenyl)-4-(2,4-dihydroxyphenyl)-2-hydrazinylidene-4-oxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98557388
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 98389719) is (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-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)c1ccc(Cl)c(Cl)c1)[C@H]1OC(=O)c2ccccc21.
What is the InChIKey of (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is KFNAOMPDUGIGJS-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H14Cl2F3NO5/c26-17-9-8-12(10-18(17)27)20(32)19(22-15-6-1-2-7-16(15)24(35)36-22)21(33)23(34)31-14-5-3-4-13(11-14)25(28,29)30/h1-11,19,22H,(H,31,34)/t19-,22-/m0/s1.
What are the key properties of (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
(3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 536.29 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dichlorophenyl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 98389719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).