2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol

C25H21F4N3O — CID 70861871

IUPAC2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol
SMILESCc1nc2cc(C(O)(C3=CN(C)C4C=CC=CC34)C(F)(F)F)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O/c1-15-30-21-13-16(7-12-23(21)32(15)18-10-8-17(26)9-11-18)24(33,25(27,28)29)20-14-31(2)22-6-4-3-5-19(20)22/h3-14,19,22,33H,1-2H3
InChIKeyBPEQHJYAGIIUGP-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.16
Rot. Bonds3

About 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol

2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol (PubChem CID 70861871) has the molecular formula C25H21F4N3O and a molecular weight of 455.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol
PubChem CID70861871
Molecular FormulaC25H21F4N3O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol
SMILESCc1nc2cc(C(O)(C3=CN(C)C4C=CC=CC34)C(F)(F)F)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H21F4N3O/c1-15-30-21-13-16(7-12-23(21)32(15)18-10-8-17(26)9-11-18)24(33,25(27,28)29)20-14-31(2)22-6-4-3-5-19(20)22/h3-14,19,22,33H,1-2H3
InChIKeyBPEQHJYAGIIUGP-UHFFFAOYSA-N
XLogP5.16
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol (CID 70861871) is 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol is Cc1nc2cc(C(O)(C3=CN(C)C4C=CC=CC34)C(F)(F)F)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol?
The InChIKey is BPEQHJYAGIIUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O/c1-15-30-21-13-16(7-12-23(21)32(15)18-10-8-17(26)9-11-18)24(33,25(27,28)29)20-14-31(2)22-6-4-3-5-19(20)22/h3-14,19,22,33H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol?
2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol has a molecular weight of 455.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methylbenzimidazol-5-yl]-1-(1-methyl-3a,7a-dihydroindol-3-yl)ethanol is sourced from PubChem (CID 70861871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).