(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C26H20F4N4O — CID 149391885

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C26H20F4N4O/c1-14-19-6-7-20-23(25(19,2)12-16(13-31)22(14)35)33-24(34(20)18-5-3-4-17(27)11-18)15-8-9-32-21(10-15)26(28,29)30/h3-5,8-12,14,19H,6-7H2,1-2H3/t14-,19-,25-/m1/s1
InChIKeyYNRPRQOYYWHEMF-LNMSCABWSA-N
MW480.47 g/mol
LogP5.58
Rot. Bonds2

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 149391885) has the molecular formula C26H20F4N4O and a molecular weight of 480.47 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID149391885
Molecular FormulaC26H20F4N4O
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C26H20F4N4O/c1-14-19-6-7-20-23(25(19,2)12-16(13-31)22(14)35)33-24(34(20)18-5-3-4-17(27)11-18)15-8-9-32-21(10-15)26(28,29)30/h3-5,8-12,14,19H,6-7H2,1-2H3/t14-,19-,25-/m1/s1
InChIKeyYNRPRQOYYWHEMF-LNMSCABWSA-N
XLogP5.58
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 149391885) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc(C(F)(F)F)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is YNRPRQOYYWHEMF-LNMSCABWSA-N. The full InChI is InChI=1S/C26H20F4N4O/c1-14-19-6-7-20-23(25(19,2)12-16(13-31)22(14)35)33-24(34(20)18-5-3-4-17(27)11-18)15-8-9-32-21(10-15)26(28,29)30/h3-5,8-12,14,19H,6-7H2,1-2H3/t14-,19-,25-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 480.47 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 149391885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).