N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide

C26H17ClF3N3O2S — CID 71568070

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide
SMILESO=C(NCc1ccc(Cl)s1)c1cccc(-c2nc3ccc(Oc4ccccc4C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C26H17ClF3N3O2S/c27-23-11-9-18(36-23)14-31-25(34)16-5-3-4-15(12-16)24-32-20-10-8-17(13-21(20)33-24)35-22-7-2-1-6-19(22)26(28,29)30/h1-13H,14H2,(H,31,34)(H,32,33)
InChIKeyXRVZEKWPDAOGQP-UHFFFAOYSA-N
MW527.96 g/mol
LogP7.69
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide

N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide (PubChem CID 71568070) has the molecular formula C26H17ClF3N3O2S and a molecular weight of 527.96 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide
PubChem CID71568070
Molecular FormulaC26H17ClF3N3O2S
Molecular Weight527.96 g/mol
Exact Mass527.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide
SMILESO=C(NCc1ccc(Cl)s1)c1cccc(-c2nc3ccc(Oc4ccccc4C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C26H17ClF3N3O2S/c27-23-11-9-18(36-23)14-31-25(34)16-5-3-4-15(12-16)24-32-20-10-8-17(13-21(20)33-24)35-22-7-2-1-6-19(22)26(28,29)30/h1-13H,14H2,(H,31,34)(H,32,33)
InChIKeyXRVZEKWPDAOGQP-UHFFFAOYSA-N
XLogP7.69
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide (CID 71568070) is N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide is O=C(NCc1ccc(Cl)s1)c1cccc(-c2nc3ccc(Oc4ccccc4C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide?
The InChIKey is XRVZEKWPDAOGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O2S/c27-23-11-9-18(36-23)14-31-25(34)16-5-3-4-15(12-16)24-32-20-10-8-17(13-21(20)33-24)35-22-7-2-1-6-19(22)26(28,29)30/h1-13H,14H2,(H,31,34)(H,32,33).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide?
N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide has a molecular weight of 527.96 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-[6-[2-(trifluoromethyl)phenoxy]-1H-benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71568070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).