2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

C25H24F3N3O — CID 44522773

IUPAC2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O/c1-16(29-15-23(32)19-5-4-6-20(14-19)25(26,27)28)13-17-9-11-18(12-10-17)24-30-21-7-2-3-8-22(21)31-24/h2-12,14,16,23,29,32H,13,15H2,1H3,(H,30,31)
InChIKeyBYNSWCDLIMZIJX-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.50
Rot. Bonds7

About 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522773) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522773
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O/c1-16(29-15-23(32)19-5-4-6-20(14-19)25(26,27)28)13-17-9-11-18(12-10-17)24-30-21-7-2-3-8-22(21)31-24/h2-12,14,16,23,29,32H,13,15H2,1H3,(H,30,31)
InChIKeyBYNSWCDLIMZIJX-UHFFFAOYSA-N
XLogP5.50
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522773) is 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is CC(Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is BYNSWCDLIMZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-16(29-15-23(32)19-5-4-6-20(14-19)25(26,27)28)13-17-9-11-18(12-10-17)24-30-21-7-2-3-8-22(21)31-24/h2-12,14,16,23,29,32H,13,15H2,1H3,(H,30,31).
What are the key properties of 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 439.48 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-benzimidazol-2-yl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).