3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide

C26H19F3N4OS — CID 44523592

IUPAC3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide
SMILESO=C(CCc1cccnc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1
InChIInChI=1S/C26H19F3N4OS/c27-26(28,29)18-7-8-20-21(14-18)33-25(32-20)23-10-9-22(35-23)17-4-1-5-19(13-17)31-24(34)11-6-16-3-2-12-30-15-16/h1-5,7-10,12-15H,6,11H2,(H,31,34)(H,32,33)
InChIKeyJQWVSVUGIRYHQY-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.94
Rot. Bonds6

About 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide

3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide (PubChem CID 44523592) has the molecular formula C26H19F3N4OS and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide
PubChem CID44523592
Molecular FormulaC26H19F3N4OS
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide
SMILESO=C(CCc1cccnc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1
InChIInChI=1S/C26H19F3N4OS/c27-26(28,29)18-7-8-20-21(14-18)33-25(32-20)23-10-9-22(35-23)17-4-1-5-19(13-17)31-24(34)11-6-16-3-2-12-30-15-16/h1-5,7-10,12-15H,6,11H2,(H,31,34)(H,32,33)
InChIKeyJQWVSVUGIRYHQY-UHFFFAOYSA-N
XLogP6.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide?
The IUPAC name of 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide (CID 44523592) is 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide?
The canonical SMILES for 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide is O=C(CCc1cccnc1)Nc1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)s2)c1.
What is the InChIKey of 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide?
The InChIKey is JQWVSVUGIRYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4OS/c27-26(28,29)18-7-8-20-21(14-18)33-25(32-20)23-10-9-22(35-23)17-4-1-5-19(13-17)31-24(34)11-6-16-3-2-12-30-15-16/h1-5,7-10,12-15H,6,11H2,(H,31,34)(H,32,33).
What are the key properties of 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide?
3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide has a molecular weight of 492.53 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide is sourced from PubChem (CID 44523592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).