2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C22H19F3N4O3S — CID 89113043

IUPAC2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1cnc(NC(=O)c2cccc3[nH]c(-c4ccc(OCCCO)cc4C(F)(F)F)nc23)s1
InChIInChI=1S/C22H19F3N4O3S/c1-12-11-26-21(33-12)29-20(31)15-4-2-5-17-18(15)28-19(27-17)14-7-6-13(32-9-3-8-30)10-16(14)22(23,24)25/h2,4-7,10-11,30H,3,8-9H2,1H3,(H,27,28)(H,26,29,31)
InChIKeyTTYYVKQEJAKIDZ-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.03
Rot. Bonds7

About 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 89113043) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID89113043
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1cnc(NC(=O)c2cccc3[nH]c(-c4ccc(OCCCO)cc4C(F)(F)F)nc23)s1
InChIInChI=1S/C22H19F3N4O3S/c1-12-11-26-21(33-12)29-20(31)15-4-2-5-17-18(15)28-19(27-17)14-7-6-13(32-9-3-8-30)10-16(14)22(23,24)25/h2,4-7,10-11,30H,3,8-9H2,1H3,(H,27,28)(H,26,29,31)
InChIKeyTTYYVKQEJAKIDZ-UHFFFAOYSA-N
XLogP5.03
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 89113043) is 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is Cc1cnc(NC(=O)c2cccc3[nH]c(-c4ccc(OCCCO)cc4C(F)(F)F)nc23)s1.
What is the InChIKey of 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is TTYYVKQEJAKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c1-12-11-26-21(33-12)29-20(31)15-4-2-5-17-18(15)28-19(27-17)14-7-6-13(32-9-3-8-30)10-16(14)22(23,24)25/h2,4-7,10-11,30H,3,8-9H2,1H3,(H,27,28)(H,26,29,31).
What are the key properties of 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxypropoxy)-2-(trifluoromethyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 89113043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).