N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide

C23H14F3N5OS — CID 44530694

IUPACN-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1)c1csnn1
InChIInChI=1S/C23H14F3N5OS/c24-23(25,26)16-6-9-18-19(11-16)29-21(28-18)15-3-1-2-14(10-15)13-4-7-17(8-5-13)27-22(32)20-12-33-31-30-20/h1-12H,(H,27,32)(H,28,29)
InChIKeyYZOQSFBQFAADMF-UHFFFAOYSA-N
MW465.46 g/mol
LogP6.02
Rot. Bonds4

About N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide

N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide (PubChem CID 44530694) has the molecular formula C23H14F3N5OS and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide
PubChem CID44530694
Molecular FormulaC23H14F3N5OS
Molecular Weight465.46 g/mol
Exact Mass465.09
IUPAC NameN-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1)c1csnn1
InChIInChI=1S/C23H14F3N5OS/c24-23(25,26)16-6-9-18-19(11-16)29-21(28-18)15-3-1-2-14(10-15)13-4-7-17(8-5-13)27-22(32)20-12-33-31-30-20/h1-12H,(H,27,32)(H,28,29)
InChIKeyYZOQSFBQFAADMF-UHFFFAOYSA-N
XLogP6.02
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide (CID 44530694) is N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide is O=C(Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1)c1csnn1.
What is the InChIKey of N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide?
The InChIKey is YZOQSFBQFAADMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5OS/c24-23(25,26)16-6-9-18-19(11-16)29-21(28-18)15-3-1-2-14(10-15)13-4-7-17(8-5-13)27-22(32)20-12-33-31-30-20/h1-12H,(H,27,32)(H,28,29).
What are the key properties of N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide?
N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 44530694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).