2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide

C32H39F3N2O5S — CID 18360661

IUPAC2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
SMILESCCCCCCNC(=O)CC1=COC2C=CC(OCCCCOc3ccc4scc(CCNC(=O)C(F)(F)F)c4c3)=CC12
InChIInChI=1S/C32H39F3N2O5S/c1-2-3-4-5-13-36-30(38)17-23-20-42-28-10-8-24(18-26(23)28)40-15-6-7-16-41-25-9-11-29-27(19-25)22(21-43-29)12-14-37-31(39)32(33,34)35/h8-11,18-21,26,28H,2-7,12-17H2,1H3,(H,36,38)(H,37,39)
InChIKeyKDDGGBHHFILEJH-UHFFFAOYSA-N
MW620.73 g/mol
LogP6.74
Rot. Bonds17

About 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide (PubChem CID 18360661) has the molecular formula C32H39F3N2O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
PubChem CID18360661
Molecular FormulaC32H39F3N2O5S
Molecular Weight620.73 g/mol
Exact Mass620.25
IUPAC Name2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide
SMILESCCCCCCNC(=O)CC1=COC2C=CC(OCCCCOc3ccc4scc(CCNC(=O)C(F)(F)F)c4c3)=CC12
InChIInChI=1S/C32H39F3N2O5S/c1-2-3-4-5-13-36-30(38)17-23-20-42-28-10-8-24(18-26(23)28)40-15-6-7-16-41-25-9-11-29-27(19-25)22(21-43-29)12-14-37-31(39)32(33,34)35/h8-11,18-21,26,28H,2-7,12-17H2,1H3,(H,36,38)(H,37,39)
InChIKeyKDDGGBHHFILEJH-UHFFFAOYSA-N
XLogP6.74
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide with MolForge

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Related Compounds

N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide
CID 139851670
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
CID 18360681
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride
CID 139993877
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-[2-[[2-(4-ethoxyphenoxy)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108537687
1-[2-(4-hydroxyphenoxy)ethylamino]-3-tetradecylurea
CID 18183789
2,8-dipentoxydibenzothiophene
CID 141427401
N-butyl-2-[3-[4-propoxy-2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]acetamide
CID 67058581
1-(5-ethoxy-1-benzothiophen-3-yl)icosan-1-one
CID 159184675

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide (CID 18360661) is 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide is CCCCCCNC(=O)CC1=COC2C=CC(OCCCCOc3ccc4scc(CCNC(=O)C(F)(F)F)c4c3)=CC12.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?
The InChIKey is KDDGGBHHFILEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O5S/c1-2-3-4-5-13-36-30(38)17-23-20-42-28-10-8-24(18-26(23)28)40-15-6-7-16-41-25-9-11-29-27(19-25)22(21-43-29)12-14-37-31(39)32(33,34)35/h8-11,18-21,26,28H,2-7,12-17H2,1H3,(H,36,38)(H,37,39).
What are the key properties of 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide has a molecular weight of 620.73 g/mol, XLogP of 6.74, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[5-[4-[[3-[2-(hexylamino)-2-oxoethyl]-3a,7a-dihydro-1-benzofuran-5-yl]oxy]butoxy]-1-benzothiophen-3-yl]ethyl]acetamide is sourced from PubChem (CID 18360661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).