N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide

C25H24F6N2O2S — CID 54197104

IUPACN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O2S/c1-33(2)13-23(35)32-20(11-16-14-36-22-6-4-3-5-19(16)22)21(34)8-7-15-9-17(24(26,27)28)12-18(10-15)25(29,30)31/h3-6,9-10,12,14,20H,7-8,11,13H2,1-2H3,(H,32,35)
InChIKeyPMPJOAPLBXSNRK-UHFFFAOYSA-N
MW530.53 g/mol
LogP5.73
Rot. Bonds9

About N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide

N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide (PubChem CID 54197104) has the molecular formula C25H24F6N2O2S and a molecular weight of 530.53 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide
PubChem CID54197104
Molecular FormulaC25H24F6N2O2S
Molecular Weight530.53 g/mol
Exact Mass530.15
IUPAC NameN-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H24F6N2O2S/c1-33(2)13-23(35)32-20(11-16-14-36-22-6-4-3-5-19(16)22)21(34)8-7-15-9-17(24(26,27)28)12-18(10-15)25(29,30)31/h3-6,9-10,12,14,20H,7-8,11,13H2,1-2H3,(H,32,35)
InChIKeyPMPJOAPLBXSNRK-UHFFFAOYSA-N
XLogP5.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide (CID 54197104) is N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide?
The InChIKey is PMPJOAPLBXSNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O2S/c1-33(2)13-23(35)32-20(11-16-14-36-22-6-4-3-5-19(16)22)21(34)8-7-15-9-17(24(26,27)28)12-18(10-15)25(29,30)31/h3-6,9-10,12,14,20H,7-8,11,13H2,1-2H3,(H,32,35).
What are the key properties of N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide?
N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 530.53 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-3-oxopentan-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 54197104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).