[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C28H27F3N4O2 — CID 46190073

IUPAC[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27F3N4O2/c1-27(2,3)26-33-23-15-18(25(36)34-14-12-20(17-34)19-5-4-13-32-16-19)6-11-24(23)35(26)21-7-9-22(10-8-21)37-28(29,30)31/h4-11,13,15-16,20H,12,14,17H2,1-3H3
InChIKeyFBVYVOXSYHJSBK-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.25
Rot. Bonds4

About [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 46190073) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID46190073
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H27F3N4O2/c1-27(2,3)26-33-23-15-18(25(36)34-14-12-20(17-34)19-5-4-13-32-16-19)6-11-24(23)35(26)21-7-9-22(10-8-21)37-28(29,30)31/h4-11,13,15-16,20H,12,14,17H2,1-3H3
InChIKeyFBVYVOXSYHJSBK-UHFFFAOYSA-N
XLogP6.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 46190073) is [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is CC(C)(C)c1nc2cc(C(=O)N3CCC(c4cccnc4)C3)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is FBVYVOXSYHJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-27(2,3)26-33-23-15-18(25(36)34-14-12-20(17-34)19-5-4-13-32-16-19)6-11-24(23)35(26)21-7-9-22(10-8-21)37-28(29,30)31/h4-11,13,15-16,20H,12,14,17H2,1-3H3.
What are the key properties of [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
[2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 508.54 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 46190073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).