1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone

C25H20F3N3O3 — CID 59326847

IUPAC1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22/h1-10,13,16,33H,11-12,14H2,(H,30,31)/t16-,24-/m0/s1
InChIKeyLHYDIXHTJDPXHU-FYSMJZIKSA-N
MW467.45 g/mol
LogP5.54
Rot. Bonds5

About 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 59326847) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
PubChem CID59326847
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESO=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H20F3N3O3/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22/h1-10,13,16,33H,11-12,14H2,(H,30,31)/t16-,24-/m0/s1
InChIKeyLHYDIXHTJDPXHU-FYSMJZIKSA-N
XLogP5.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone (CID 59326847) is 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone is O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is LHYDIXHTJDPXHU-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22/h1-10,13,16,33H,11-12,14H2,(H,30,31)/t16-,24-/m0/s1.
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 467.45 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 59326847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).