2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide

C30H23F4NO4S — CID 25160830

IUPAC2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide
SMILESCOc1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)C=CS3=O)cc1
InChIInChI=1S/C30H23F4NO4S/c1-39-23-6-2-19(3-7-23)10-12-29(37,27(36)35-22-5-9-26-20(16-22)11-15-40(26)38)18-28(13-14-28)24-17-21(30(32,33)34)4-8-25(24)31/h2-9,11,15-17,37H,13-14,18H2,1H3,(H,35,36)
InChIKeyITVAGUHMHFIIRG-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.79
Rot. Bonds6

About 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide

2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide (PubChem CID 25160830) has the molecular formula C30H23F4NO4S and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide.

Molecular Properties

Compound Name2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide
PubChem CID25160830
Molecular FormulaC30H23F4NO4S
Molecular Weight569.58 g/mol
Exact Mass569.13
IUPAC Name2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide
SMILESCOc1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)C=CS3=O)cc1
InChIInChI=1S/C30H23F4NO4S/c1-39-23-6-2-19(3-7-23)10-12-29(37,27(36)35-22-5-9-26-20(16-22)11-15-40(26)38)18-28(13-14-28)24-17-21(30(32,33)34)4-8-25(24)31/h2-9,11,15-17,37H,13-14,18H2,1H3,(H,35,36)
InChIKeyITVAGUHMHFIIRG-UHFFFAOYSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide with MolForge

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Related Compounds

4-(4-acetylphenyl)-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxybut-3-ynamide
CID 25160954
2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide
CID 11983466
N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide
CID 143740940
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896191
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-(4-fluorophenyl)-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110438737
1-N'-(3,4-difluorophenyl)-1-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977809
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 31089360
1-(3,5-dimethoxyphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3704800
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
CID 15949547

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide?
The IUPAC name of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide (CID 25160830) is 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide.
What is the SMILES notation for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide?
The canonical SMILES for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide is COc1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)C=CS3=O)cc1.
What is the InChIKey of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide?
The InChIKey is ITVAGUHMHFIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4NO4S/c1-39-23-6-2-19(3-7-23)10-12-29(37,27(36)35-22-5-9-26-20(16-22)11-15-40(26)38)18-28(13-14-28)24-17-21(30(32,33)34)4-8-25(24)31/h2-9,11,15-17,37H,13-14,18H2,1H3,(H,35,36).
What are the key properties of 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide?
2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide has a molecular weight of 569.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-4-(4-methoxyphenyl)-N-(1-oxo-1-benzothiophen-5-yl)but-3-ynamide is sourced from PubChem (CID 25160830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).