N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide

C20H12F6N4OS — CID 127043245

IUPACN-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)c1cscn1
InChIInChI=1S/C20H12F6N4OS/c21-19(22,23)11-3-10(4-12(6-11)20(24,25)26)5-17-29-14-2-1-13(7-15(14)30-17)28-18(31)16-8-32-9-27-16/h1-4,6-9H,5H2,(H,28,31)(H,29,30)
InChIKeyVDIROUOTUGIJSH-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.90
Rot. Bonds4

About N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide

N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 127043245) has the molecular formula C20H12F6N4OS and a molecular weight of 470.40 g/mol. Its IUPAC name is N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID127043245
Molecular FormulaC20H12F6N4OS
Molecular Weight470.40 g/mol
Exact Mass470.06
IUPAC NameN-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)c1cscn1
InChIInChI=1S/C20H12F6N4OS/c21-19(22,23)11-3-10(4-12(6-11)20(24,25)26)5-17-29-14-2-1-13(7-15(14)30-17)28-18(31)16-8-32-9-27-16/h1-4,6-9H,5H2,(H,28,31)(H,29,30)
InChIKeyVDIROUOTUGIJSH-UHFFFAOYSA-N
XLogP5.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide (CID 127043245) is N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1)c1cscn1.
What is the InChIKey of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VDIROUOTUGIJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4OS/c21-19(22,23)11-3-10(4-12(6-11)20(24,25)26)5-17-29-14-2-1-13(7-15(14)30-17)28-18(31)16-8-32-9-27-16/h1-4,6-9H,5H2,(H,28,31)(H,29,30).
What are the key properties of N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide?
N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 470.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3H-benzimidazol-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127043245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).