4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide

C23H20ClF3N2O4 — CID 167681379

IUPAC4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCC1(C)C(=O)Oc2cc(CC(=O)Cc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)c(Cl)cc21
InChIInChI=1S/C23H20ClF3N2O4/c1-21(2)15-11-16(24)13(10-18(15)33-20(21)32)9-14(30)7-12-3-6-28-17(8-12)19(31)29-22(4-5-22)23(25,26)27/h3,6,8,10-11H,4-5,7,9H2,1-2H3,(H,29,31)
InChIKeyVPAGNXBBXBUORR-UHFFFAOYSA-N
MW480.87 g/mol
LogP4.11
Rot. Bonds6

About 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide

4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide (PubChem CID 167681379) has the molecular formula C23H20ClF3N2O4 and a molecular weight of 480.87 g/mol. Its IUPAC name is 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
PubChem CID167681379
Molecular FormulaC23H20ClF3N2O4
Molecular Weight480.87 g/mol
Exact Mass480.11
IUPAC Name4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
SMILESCC1(C)C(=O)Oc2cc(CC(=O)Cc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)c(Cl)cc21
InChIInChI=1S/C23H20ClF3N2O4/c1-21(2)15-11-16(24)13(10-18(15)33-20(21)32)9-14(30)7-12-3-6-28-17(8-12)19(31)29-22(4-5-22)23(25,26)27/h3,6,8,10-11H,4-5,7,9H2,1-2H3,(H,29,31)
InChIKeyVPAGNXBBXBUORR-UHFFFAOYSA-N
XLogP4.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chloro-1H-indazol-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 165059212
4-[[2-(6-fluoro-4,4-dimethyl-2-oxo-3H-chromen-7-yl)acetyl]amino]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 155588658
4-[2-oxo-3-[3-(oxolan-2-yl)-2H-indazol-6-yl]propyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 164971821
4-[3-[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluoro-5-phenylmethoxyphenyl]-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide
CID 167580197
N-tert-butyl-4-[3-(4-chloro-3-fluorophenyl)-2-oxopropyl]pyridine-2-carboxamide
CID 159870206
4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 161153250
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 158711552
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide
CID 161450408
methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
CID 158244982
N-tert-butyl-4-[3-(2-chloro-3-hydroxyphenyl)-2-oxopropyl]pyridine-2-carboxamide
CID 158103728
methyl 2-[1-[5-fluoro-4-[2-oxo-2-[[2-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]-4-pyridinyl]amino]ethyl]-2-phenylmethoxyphenyl]cyclobutyl]acetate
CID 164521178
4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide
CID 158541890

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide (CID 167681379) is 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide is CC1(C)C(=O)Oc2cc(CC(=O)Cc3ccnc(C(=O)NC4(C(F)(F)F)CC4)c3)c(Cl)cc21.
What is the InChIKey of 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
The InChIKey is VPAGNXBBXBUORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O4/c1-21(2)15-11-16(24)13(10-18(15)33-20(21)32)9-14(30)7-12-3-6-28-17(8-12)19(31)29-22(4-5-22)23(25,26)27/h3,6,8,10-11H,4-5,7,9H2,1-2H3,(H,29,31).
What are the key properties of 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide?
4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-3,3-dimethyl-2-oxo-1-benzofuran-6-yl)-2-oxopropyl]-N-[1-(trifluoromethyl)cyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 167681379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).