5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C22H19F6N5O4 — CID 23110039

IUPAC5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)C1C(=O)N(c2ccc3nc(C(F)(F)F)[nH]c3c2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2.C2HF3O2/c1-11(2)16-17(29)28(19(30)27(16)10-12-5-7-24-8-6-12)13-3-4-14-15(9-13)26-18(25-14)20(21,22)23;3-2(4,5)1(6)7/h3-9,11,16H,10H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyKAIYANVEHUSPKZ-UHFFFAOYSA-N
MW531.41 g/mol
LogP4.60
Rot. Bonds4

About 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 23110039) has the molecular formula C22H19F6N5O4 and a molecular weight of 531.41 g/mol. Its IUPAC name is 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID23110039
Molecular FormulaC22H19F6N5O4
Molecular Weight531.41 g/mol
Exact Mass531.13
IUPAC Name5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)C1C(=O)N(c2ccc3nc(C(F)(F)F)[nH]c3c2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2.C2HF3O2/c1-11(2)16-17(29)28(19(30)27(16)10-12-5-7-24-8-6-12)13-3-4-14-15(9-13)26-18(25-14)20(21,22)23;3-2(4,5)1(6)7/h3-9,11,16H,10H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyKAIYANVEHUSPKZ-UHFFFAOYSA-N
XLogP4.60
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 23110039) is 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC(C)C1C(=O)N(c2ccc3nc(C(F)(F)F)[nH]c3c2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is KAIYANVEHUSPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C2HF3O2/c1-11(2)16-17(29)28(19(30)27(16)10-12-5-7-24-8-6-12)13-3-4-14-15(9-13)26-18(25-14)20(21,22)23;3-2(4,5)1(6)7/h3-9,11,16H,10H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 531.41 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23110039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).