propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate

C22H21F3N4O4 — CID 51664795

IUPACpropan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4/c1-11(2)33-20(32)21(10-26)15-8-7-12(18(27)30)9-29(15)17(19(28)31)16(21)13-5-3-4-6-14(13)22(23,24)25/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,31)/t15-,16-,17-,21-/m0/s1
InChIKeyLNQSYYQUSLSJQZ-IAGYGMIVSA-N
MW462.43 g/mol
LogP1.73
Rot. Bonds5

About propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate

propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 51664795) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID51664795
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Namepropan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4/c1-11(2)33-20(32)21(10-26)15-8-7-12(18(27)30)9-29(15)17(19(28)31)16(21)13-5-3-4-6-14(13)22(23,24)25/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,31)/t15-,16-,17-,21-/m0/s1
InChIKeyLNQSYYQUSLSJQZ-IAGYGMIVSA-N
XLogP1.73
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 51664795) is propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate is CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is LNQSYYQUSLSJQZ-IAGYGMIVSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-11(2)33-20(32)21(10-26)15-8-7-12(18(27)30)9-29(15)17(19(28)31)16(21)13-5-3-4-6-14(13)22(23,24)25/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,31)/t15-,16-,17-,21-/m0/s1.
What are the key properties of propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate?
propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 462.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 51664795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).