trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate

C22H16F3N3O4 — CID 157032250

IUPACtrans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate
SMILESCc1cc([C@H]2C[C@@H]2C(=O)ON2C(=O)c3ccccc3C2=O)cc2c1cnn2CC(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c1-11-6-12(7-18-17(11)9-26-27(18)10-22(23,24)25)15-8-16(15)21(31)32-28-19(29)13-4-2-3-5-14(13)20(28)30/h2-7,9,15-16H,8,10H2,1H3/t15-,16+/m1/s1
InChIKeyOVDBQLZOMYWCON-CVEARBPZSA-N
MW443.38 g/mol
LogP3.76
Rot. Bonds4

About trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate

trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate (PubChem CID 157032250) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate
PubChem CID157032250
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Nametrans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate
SMILESCc1cc([C@H]2C[C@@H]2C(=O)ON2C(=O)c3ccccc3C2=O)cc2c1cnn2CC(F)(F)F
InChIInChI=1S/C22H16F3N3O4/c1-11-6-12(7-18-17(11)9-26-27(18)10-22(23,24)25)15-8-16(15)21(31)32-28-19(29)13-4-2-3-5-14(13)20(28)30/h2-7,9,15-16H,8,10H2,1H3/t15-,16+/m1/s1
InChIKeyOVDBQLZOMYWCON-CVEARBPZSA-N
XLogP3.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate (CID 157032250) is trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate is Cc1cc([C@H]2C[C@@H]2C(=O)ON2C(=O)c3ccccc3C2=O)cc2c1cnn2CC(F)(F)F.
What is the InChIKey of trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate?
The InChIKey is OVDBQLZOMYWCON-CVEARBPZSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c1-11-6-12(7-18-17(11)9-26-27(18)10-22(23,24)25)15-8-16(15)21(31)32-28-19(29)13-4-2-3-5-14(13)20(28)30/h2-7,9,15-16H,8,10H2,1H3/t15-,16+/m1/s1.
What are the key properties of trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate?
trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate has a molecular weight of 443.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157032250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).