(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

C22H16F3N4O+ — CID 11890058

IUPAC(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O/c23-22(24,25)16-8-4-3-7-15(16)17-18(20(28)30)29-10-9-13-5-1-2-6-14(13)19(29)21(17,11-26)12-27/h1-10,17-19H,(H2,28,30)/p+1/t17-,18+,19-/m0/s1
InChIKeyVXULVLQTVMTHOA-OTWHNJEPSA-O
MW409.39 g/mol
LogP2.30
Rot. Bonds2

About (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide

(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (PubChem CID 11890058) has the molecular formula C22H16F3N4O+ and a molecular weight of 409.39 g/mol. Its IUPAC name is (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.

Molecular Properties

Compound Name(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
PubChem CID11890058
Molecular FormulaC22H16F3N4O+
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O/c23-22(24,25)16-8-4-3-7-15(16)17-18(20(28)30)29-10-9-13-5-1-2-6-14(13)19(29)21(17,11-26)12-27/h1-10,17-19H,(H2,28,30)/p+1/t17-,18+,19-/m0/s1
InChIKeyVXULVLQTVMTHOA-OTWHNJEPSA-O
XLogP2.30
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The IUPAC name of (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide (CID 11890058) is (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide.
What is the SMILES notation for (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The canonical SMILES for (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is N#CC1(C#N)[C@@H]2c3ccccc3C=C[NH+]2[C@@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
The InChIKey is VXULVLQTVMTHOA-OTWHNJEPSA-O. The full InChI is InChI=1S/C22H15F3N4O/c23-22(24,25)16-8-4-3-7-15(16)17-18(20(28)30)29-10-9-13-5-1-2-6-14(13)19(29)21(17,11-26)12-27/h1-10,17-19H,(H2,28,30)/p+1/t17-,18+,19-/m0/s1.
What are the key properties of (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide?
(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide is sourced from PubChem (CID 11890058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).