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

C31H25F4NO5S — CID 25160954

IUPAC4-(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
SMILESCC(=O)c1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)CCS3(=O)=O)cc1
InChIInChI=1S/C31H25F4NO5S/c1-19(37)21-4-2-20(3-5-21)10-12-30(39,28(38)36-24-7-9-27-22(16-24)11-15-42(27,40)41)18-29(13-14-29)25-17-23(31(33,34)35)6-8-26(25)32/h2-9,16-17,39H,11,13-15,18H2,1H3,(H,36,38)
InChIKeyBKIWNPZHIKYHRV-UHFFFAOYSA-N
MW599.60 g/mol
LogP5.22
Rot. Bonds6

About 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

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 (PubChem CID 25160954) has the molecular formula C31H25F4NO5S and a molecular weight of 599.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID25160954
Molecular FormulaC31H25F4NO5S
Molecular Weight599.60 g/mol
Exact Mass599.14
IUPAC Name4-(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
SMILESCC(=O)c1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)CCS3(=O)=O)cc1
InChIInChI=1S/C31H25F4NO5S/c1-19(37)21-4-2-20(3-5-21)10-12-30(39,28(38)36-24-7-9-27-22(16-24)11-15-42(27,40)41)18-29(13-14-29)25-17-23(31(33,34)35)6-8-26(25)32/h2-9,16-17,39H,11,13-15,18H2,1H3,(H,36,38)
InChIKeyBKIWNPZHIKYHRV-UHFFFAOYSA-N
XLogP5.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-(3-chloro-4-cyanophenyl)-2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-5-phenylpent-4-ynamide
CID 143740940
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide
CID 25159392
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)propan-1-one
CID 59881743
2-[[1-(2,5-difluorophenyl)cyclopropyl]methyl]-3,3,3-trifluoro-2-hydroxy-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 10139942
N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
CID 25159388
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-3-methylurea
CID 115168931
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71782220
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(C#CC(O)(CC2(c3cc(C(F)(F)F)ccc3F)CC2)C(=O)Nc2ccc3c(c2)CCS3(=O)=O)cc1.
What is the InChIKey of 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?
The InChIKey is BKIWNPZHIKYHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4NO5S/c1-19(37)21-4-2-20(3-5-21)10-12-30(39,28(38)36-24-7-9-27-22(16-24)11-15-42(27,40)41)18-29(13-14-29)25-17-23(31(33,34)35)6-8-26(25)32/h2-9,16-17,39H,11,13-15,18H2,1H3,(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 599.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25160954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).