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

C22H21F3N4O4 — CID 98893676

IUPACpropan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12
InChIInChI=1S/C22H21F3N4O4/c1-11(2)33-19(31)17-16(13-5-3-4-6-14(13)22(23,24)25)21(10-26,20(28)32)15-8-7-12(18(27)30)9-29(15)17/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,32)/t15-,16+,17+,21-/m1/s1
InChIKeyGHQFWLOSZZWTAP-MXTNKPTQSA-N
MW462.43 g/mol
LogP1.73
Rot. Bonds5

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

propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate (PubChem CID 98893676) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate
PubChem CID98893676
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Namepropan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate
SMILESCC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12
InChIInChI=1S/C22H21F3N4O4/c1-11(2)33-19(31)17-16(13-5-3-4-6-14(13)22(23,24)25)21(10-26,20(28)32)15-8-7-12(18(27)30)9-29(15)17/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,32)/t15-,16+,17+,21-/m1/s1
InChIKeyGHQFWLOSZZWTAP-MXTNKPTQSA-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 (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate?
The IUPAC name of propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate (CID 98893676) is propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate?
The canonical SMILES for propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate is CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12.
What is the InChIKey of propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate?
The InChIKey is GHQFWLOSZZWTAP-MXTNKPTQSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-11(2)33-19(31)17-16(13-5-3-4-6-14(13)22(23,24)25)21(10-26,20(28)32)15-8-7-12(18(27)30)9-29(15)17/h3-9,11,15-17H,1-2H3,(H2,27,30)(H2,28,32)/t15-,16+,17+,21-/m1/s1.
What are the key properties of propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate?
propan-2-yl (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-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 (1S,2R,3S,8aR)-1,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-3-carboxylate is sourced from PubChem (CID 98893676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).