N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide

C29H39F3N2O4S — CID 57437391

IUPACN-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide
SMILESCCc1cc(CCC(=O)c2sc(C(F)(F)F)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CNC
InChIInChI=1S/C29H39F3N2O4S/c1-6-19-12-18(11-17(2)25(19)38-16-20(35)14-34-24(37)15-33-5)7-8-23(36)26-21-9-10-28(3,4)13-22(21)27(39-26)29(30,31)32/h11-12,20,33,35H,6-10,13-16H2,1-5H3,(H,34,37)
InChIKeyPCRQRIWXULAABW-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.04
Rot. Bonds12

About N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide

N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide (PubChem CID 57437391) has the molecular formula C29H39F3N2O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide
PubChem CID57437391
Molecular FormulaC29H39F3N2O4S
Molecular Weight568.70 g/mol
Exact Mass568.26
IUPAC NameN-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide
SMILESCCc1cc(CCC(=O)c2sc(C(F)(F)F)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CNC
InChIInChI=1S/C29H39F3N2O4S/c1-6-19-12-18(11-17(2)25(19)38-16-20(35)14-34-24(37)15-33-5)7-8-23(36)26-21-9-10-28(3,4)13-22(21)27(39-26)29(30,31)32/h11-12,20,33,35H,6-10,13-16H2,1-5H3,(H,34,37)
InChIKeyPCRQRIWXULAABW-UHFFFAOYSA-N
XLogP5.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide?
The IUPAC name of N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide (CID 57437391) is N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide is CCc1cc(CCC(=O)c2sc(C(F)(F)F)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CNC.
What is the InChIKey of N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide?
The InChIKey is PCRQRIWXULAABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N2O4S/c1-6-19-12-18(11-17(2)25(19)38-16-20(35)14-34-24(37)15-33-5)7-8-23(36)26-21-9-10-28(3,4)13-22(21)27(39-26)29(30,31)32/h11-12,20,33,35H,6-10,13-16H2,1-5H3,(H,34,37).
What are the key properties of N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide?
N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide has a molecular weight of 568.70 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-(methylamino)acetamide is sourced from PubChem (CID 57437391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).