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

C20H13F4N3O — CID 123212476

IUPAC3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)(c3ccc(C(F)(F)F)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C20H13F4N3O/c21-16-7-12(9-25)1-6-15(16)17-8-19(28,18-10-26-11-27(17)18)13-2-4-14(5-3-13)20(22,23)24/h1-7,10-11,17,28H,8H2
InChIKeyNWTZBZRXDAXKPJ-UHFFFAOYSA-N
MW387.34 g/mol
LogP4.14
Rot. Bonds2

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

3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 123212476) has the molecular formula C20H13F4N3O and a molecular weight of 387.34 g/mol. Its IUPAC name is 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID123212476
Molecular FormulaC20H13F4N3O
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)(c3ccc(C(F)(F)F)cc3)c3cncn32)c(F)c1
InChIInChI=1S/C20H13F4N3O/c21-16-7-12(9-25)1-6-15(16)17-8-19(28,18-10-26-11-27(17)18)13-2-4-14(5-3-13)20(22,23)24/h1-7,10-11,17,28H,8H2
InChIKeyNWTZBZRXDAXKPJ-UHFFFAOYSA-N
XLogP4.14
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-fluoro-4-(7-hydroxy-7-phenyl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 123855462
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-[(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-[3-(3-fluorophenyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432575
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-[(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
2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 89434593
2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]acetic acid;2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-(4-fluorophenyl)acetamide
CID 159076714
3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 71293803

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 123212476) is 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc(C2CC(O)(c3ccc(C(F)(F)F)cc3)c3cncn32)c(F)c1.
What is the InChIKey of 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is NWTZBZRXDAXKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O/c21-16-7-12(9-25)1-6-15(16)17-8-19(28,18-10-26-11-27(17)18)13-2-4-14(5-3-13)20(22,23)24/h1-7,10-11,17,28H,8H2.
What are the key properties of 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 387.34 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 123212476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).