N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide

C26H21F3N2O3S — CID 59193847

IUPACN-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1cc2cccc(-c3cccc(C(=O)NCC(N)=O)c3)c2s1
InChIInChI=1S/C26H21F3N2O3S/c1-25(34,18-8-4-9-19(13-18)26(27,28)29)21-12-16-6-3-10-20(23(16)35-21)15-5-2-7-17(11-15)24(33)31-14-22(30)32/h2-13,34H,14H2,1H3,(H2,30,32)(H,31,33)
InChIKeyIBWKHAWSEWDEOS-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.06
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide

N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59193847) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59193847
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC NameN-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1cc2cccc(-c3cccc(C(=O)NCC(N)=O)c3)c2s1
InChIInChI=1S/C26H21F3N2O3S/c1-25(34,18-8-4-9-19(13-18)26(27,28)29)21-12-16-6-3-10-20(23(16)35-21)15-5-2-7-17(11-15)24(33)31-14-22(30)32/h2-13,34H,14H2,1H3,(H2,30,32)(H,31,33)
InChIKeyIBWKHAWSEWDEOS-UHFFFAOYSA-N
XLogP5.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide (CID 59193847) is N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide is CC(O)(c1cccc(C(F)(F)F)c1)c1cc2cccc(-c3cccc(C(=O)NCC(N)=O)c3)c2s1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is IBWKHAWSEWDEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-25(34,18-8-4-9-19(13-18)26(27,28)29)21-12-16-6-3-10-20(23(16)35-21)15-5-2-7-17(11-15)24(33)31-14-22(30)32/h2-13,34H,14H2,1H3,(H2,30,32)(H,31,33).
What are the key properties of N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide?
N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 498.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-[2-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59193847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).