2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C21H17F3N4O4S — CID 58278729

IUPAC2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC[C@@H](O)CO)cc3C(F)(F)F)nc12
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)15-8-12(32-10-11(30)9-29)4-5-13(15)18-26-16-3-1-2-14(17(16)27-18)19(31)28-20-25-6-7-33-20/h1-8,11,29-30H,9-10H2,(H,26,27)(H,25,28,31)/t11-/m0/s1
InChIKeyRWNUVIBKGUTIDJ-NSHDSACASA-N
MW478.45 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 58278729) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID58278729
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC[C@@H](O)CO)cc3C(F)(F)F)nc12
InChIInChI=1S/C21H17F3N4O4S/c22-21(23,24)15-8-12(32-10-11(30)9-29)4-5-13(15)18-26-16-3-1-2-14(17(16)27-18)19(31)28-20-25-6-7-33-20/h1-8,11,29-30H,9-10H2,(H,26,27)(H,25,28,31)/t11-/m0/s1
InChIKeyRWNUVIBKGUTIDJ-NSHDSACASA-N
XLogP3.69
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 58278729) is 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC[C@@H](O)CO)cc3C(F)(F)F)nc12.
What is the InChIKey of 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is RWNUVIBKGUTIDJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c22-21(23,24)15-8-12(32-10-11(30)9-29)4-5-13(15)18-26-16-3-1-2-14(17(16)27-18)19(31)28-20-25-6-7-33-20/h1-8,11,29-30H,9-10H2,(H,26,27)(H,25,28,31)/t11-/m0/s1.
What are the key properties of 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 478.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2,3-dihydroxypropoxy]-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 58278729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).