N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

C25H23F3N4OS — CID 44523855

IUPACN-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1
InChIInChI=1S/C25H23F3N4OS/c26-25(27,28)18-7-8-19-20(15-18)31-23(30-19)22-10-9-21(34-22)16-3-5-17(6-4-16)24(33)29-11-14-32-12-1-2-13-32/h3-10,15H,1-2,11-14H2,(H,29,33)(H,30,31)
InChIKeyJGTZASBALXQWDI-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.80
Rot. Bonds6

About N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide

N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (PubChem CID 44523855) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
PubChem CID44523855
Molecular FormulaC25H23F3N4OS
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
SMILESO=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1
InChIInChI=1S/C25H23F3N4OS/c26-25(27,28)18-7-8-19-20(15-18)31-23(30-19)22-10-9-21(34-22)16-3-5-17(6-4-16)24(33)29-11-14-32-12-1-2-13-32/h3-10,15H,1-2,11-14H2,(H,29,33)(H,30,31)
InChIKeyJGTZASBALXQWDI-UHFFFAOYSA-N
XLogP5.80
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide (CID 44523855) is N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is O=C(NCCN1CCCC1)c1ccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
The InChIKey is JGTZASBALXQWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c26-25(27,28)18-7-8-19-20(15-18)31-23(30-19)22-10-9-21(34-22)16-3-5-17(6-4-16)24(33)29-11-14-32-12-1-2-13-32/h3-10,15H,1-2,11-14H2,(H,29,33)(H,30,31).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide?
N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide has a molecular weight of 484.55 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide is sourced from PubChem (CID 44523855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).