[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C18H17F3N4O4 — CID 97310700

IUPAC[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCn1ccnc1[C@@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O4/c1-24-9-8-23-16(24)17(6-7-22,18(19,20)21)29-13(26)10-25-14(27)11-4-2-3-5-12(11)15(25)28/h2-3,8-9,11-12H,4-6,10H2,1H3/t11-,12+,17-/m1/s1
InChIKeyCKCLFEYGALWQNE-BWACUDIHSA-N
MW410.35 g/mol
LogP1.59
Rot. Bonds5

About [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 97310700) has the molecular formula C18H17F3N4O4 and a molecular weight of 410.35 g/mol. Its IUPAC name is [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID97310700
Molecular FormulaC18H17F3N4O4
Molecular Weight410.35 g/mol
Exact Mass410.12
IUPAC Name[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCn1ccnc1[C@@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(F)(F)F
InChIInChI=1S/C18H17F3N4O4/c1-24-9-8-23-16(24)17(6-7-22,18(19,20)21)29-13(26)10-25-14(27)11-4-2-3-5-12(11)15(25)28/h2-3,8-9,11-12H,4-6,10H2,1H3/t11-,12+,17-/m1/s1
InChIKeyCKCLFEYGALWQNE-BWACUDIHSA-N
XLogP1.59
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794372
cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351115
cyanomethyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351116
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924280
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924797
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928545
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821394
methyl 2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 98286192
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928553

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 97310700) is [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is Cn1ccnc1[C@@](CC#N)(OC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(F)(F)F.
What is the InChIKey of [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is CKCLFEYGALWQNE-BWACUDIHSA-N. The full InChI is InChI=1S/C18H17F3N4O4/c1-24-9-8-23-16(24)17(6-7-22,18(19,20)21)29-13(26)10-25-14(27)11-4-2-3-5-12(11)15(25)28/h2-3,8-9,11-12H,4-6,10H2,1H3/t11-,12+,17-/m1/s1.
What are the key properties of [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 410.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyano-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-yl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 97310700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).