2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C22H16F4N4O3 — CID 89434593

IUPAC2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESN#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3cccc(OC(F)(F)F)c3)c3cncn32)c(F)c1
InChIInChI=1S/C22H16F4N4O3/c23-17-6-13(10-27)4-5-16(17)18-8-21(32,19-11-28-12-30(18)19)9-20(31)29-14-2-1-3-15(7-14)33-22(24,25)26/h1-7,11-12,18,32H,8-9H2,(H,29,31)/t18-,21+/m1/s1
InChIKeyUVJXHLOUIJBHFU-NQIIRXRSSA-N
MW460.39 g/mol
LogP4.00
Rot. Bonds5

About 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 89434593) has the molecular formula C22H16F4N4O3 and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID89434593
Molecular FormulaC22H16F4N4O3
Molecular Weight460.39 g/mol
Exact Mass460.12
IUPAC Name2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESN#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3cccc(OC(F)(F)F)c3)c3cncn32)c(F)c1
InChIInChI=1S/C22H16F4N4O3/c23-17-6-13(10-27)4-5-16(17)18-8-21(32,19-11-28-12-30(18)19)9-20(31)29-14-2-1-3-15(7-14)33-22(24,25)26/h1-7,11-12,18,32H,8-9H2,(H,29,31)/t18-,21+/m1/s1
InChIKeyUVJXHLOUIJBHFU-NQIIRXRSSA-N
XLogP4.00
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

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-[7-hydroxy-7-(2-phenylethyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 75965748
3-fluoro-4-(7-hydroxy-7-phenyl-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl)benzonitrile
CID 123855462
3-fluoro-4-[7-hydroxy-7-[4-(trifluoromethyl)phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 123212476
4-[(5R,7S)-7-[3-(1,1-difluoroethyl)phenyl]-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile
CID 89432514
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-(3-hydroxyphenyl)-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216681
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-[(5R,7S)-7-hydroxy-7-[3-[3-(trifluoromethyl)phenyl]phenyl]-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 89432519
3-(4-cyanophenyl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034874
3-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 71293803
3-fluoro-4-[(5R)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 67216150

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 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) is 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is N#Cc1ccc([C@H]2C[C@](O)(CC(=O)Nc3cccc(OC(F)(F)F)c3)c3cncn32)c(F)c1.
What is the InChIKey of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UVJXHLOUIJBHFU-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H16F4N4O3/c23-17-6-13(10-27)4-5-16(17)18-8-21(32,19-11-28-12-30(18)19)9-20(31)29-14-2-1-3-15(7-14)33-22(24,25)26/h1-7,11-12,18,32H,8-9H2,(H,29,31)/t18-,21+/m1/s1.
What are the key properties of 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide?
2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 460.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7S)-5-(4-cyano-2-fluorophenyl)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 89434593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).