3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile

C22H20FN3O — CID 89432505

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCCCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1
InChIInChI=1S/C22H20FN3O/c1-2-3-15-4-7-17(8-5-15)22(27)11-20(26-14-25-13-21(22)26)18-9-6-16(12-24)10-19(18)23/h4-10,13-14,20,27H,2-3,11H2,1H3/t20-,22+/m1/s1
InChIKeyCXBHWERRISOZQI-IRLDBZIGSA-N
MW361.42 g/mol
LogP4.08
Rot. Bonds4

About 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile

3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432505) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432505
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESCCCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1
InChIInChI=1S/C22H20FN3O/c1-2-3-15-4-7-17(8-5-15)22(27)11-20(26-14-25-13-21(22)26)18-9-6-16(12-24)10-19(18)23/h4-10,13-14,20,27H,2-3,11H2,1H3/t20-,22+/m1/s1
InChIKeyCXBHWERRISOZQI-IRLDBZIGSA-N
XLogP4.08
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-cyanophenyl)-2-hydroxy-2-(1-methyl-1H-imidazol-5-yl)ethyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 9933908
4-[(4-Cyanophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)benzonitrile
CID 44274783
4-[3-(4-Cyanophenyl)-1-hydroxy-1-(3-methylimidazol-4-yl)prop-2-ynyl]-2-(2-methylphenyl)benzonitrile
CID 44274804
4-[1-Hydroxy-1-(3-methylimidazol-4-yl)-3-phenylprop-2-ynyl]-2-(2-methylphenyl)benzonitrile
CID 44274806
4-[1-Hydroxy-1-(3-methylimidazol-4-yl)-3-phenylpropyl]-2-(2-methylphenyl)benzonitrile
CID 44274825
2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-phenylethanol
CID 70874868
1-(3-Benzyl-2-methylimidazol-4-yl)-1-(2-methylphenyl)ethanol
CID 304292
(4-methylphenyl)(1-methyl-2-propyl-1H-imidazol-5-yl)phenylmethanol
CID 3932949
(7S,8S)-8-hydroxy-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 155551216
(1S,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-phenylpropan-1-ol
CID 155517551
(3-Benzyl-2-methylimidazol-4-yl)-phenylmethanol
CID 304329
(3-Methyl-2-propylimidazol-4-yl)-diphenylmethanol;hydrochloride
CID 16192992

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432505) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is CCCc1ccc([C@@]2(O)C[C@H](c3ccc(C#N)cc3F)n3cncc32)cc1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is CXBHWERRISOZQI-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-2-3-15-4-7-17(8-5-15)22(27)11-20(26-14-25-13-21(22)26)18-9-6-16(12-24)10-19(18)23/h4-10,13-14,20,27H,2-3,11H2,1H3/t20-,22+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-(4-propylphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).