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

C26H17F4N3O — CID 89432519

IUPAC3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(C(F)(F)F)c4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C26H17F4N3O/c27-22-9-16(13-31)7-8-21(22)23-12-25(34,24-14-32-15-33(23)24)19-5-1-3-17(10-19)18-4-2-6-20(11-18)26(28,29)30/h1-11,14-15,23,34H,12H2/t23-,25+/m1/s1
InChIKeyVZCGTWCADCHCCW-NOZRDPDXSA-N
MW463.43 g/mol
LogP5.81
Rot. Bonds3

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

3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 89432519) has the molecular formula C26H17F4N3O and a molecular weight of 463.43 g/mol. Its IUPAC name is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID89432519
Molecular FormulaC26H17F4N3O
Molecular Weight463.43 g/mol
Exact Mass463.13
IUPAC Name3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(C(F)(F)F)c4)c3)c3cncn32)c(F)c1
InChIInChI=1S/C26H17F4N3O/c27-22-9-16(13-31)7-8-21(22)23-12-25(34,24-14-32-15-33(23)24)19-5-1-3-17(10-19)18-4-2-6-20(11-18)26(28,29)30/h1-11,14-15,23,34H,12H2/t23-,25+/m1/s1
InChIKeyVZCGTWCADCHCCW-NOZRDPDXSA-N
XLogP5.81
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(5R,7S)-7-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432575
4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
CID 89432514
3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 123212476
3-fluoro-4-[7-[3-(5-fluoro-3-pyridinyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 123423836
3-fluoro-4-(7-hydroxy-7-phenyl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 123855462
3-fluoro-4-[(5R,7S)-7-hydroxy-7-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216681
4-[(5R,7S)-7-(3-chlorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
CID 89432459
3-fluoro-4-[(5R,7S)-7-hydroxy-7-pyridin-2-yl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432525
3-fluoro-4-[7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 75965748
3-fluoro-4-[(5R)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216150
3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 71293803
4-[(5R,8R)-8-hydroxy-8-(4-phenylphenyl)-6,7-dihydro-5H-imidazo[1,5-a]pyridin-5-yl]benzonitrile
CID 89432516

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 89432519) is 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@](O)(c3cccc(-c4cccc(C(F)(F)F)c4)c3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is VZCGTWCADCHCCW-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H17F4N3O/c27-22-9-16(13-31)7-8-21(22)23-12-25(34,24-14-32-15-33(23)24)19-5-1-3-17(10-19)18-4-2-6-20(11-18)26(28,29)30/h1-11,14-15,23,34H,12H2/t23-,25+/m1/s1.
What are the key properties of 3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 463.43 g/mol, XLogP of 5.81, 3 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-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 89432519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).