2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide

C19H15F6N3O2 — CID 166635883

IUPAC2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide
SMILESC[C@@H](NC(=O)c1cccc2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C2)C(F)(F)F
InChIInChI=1S/C19H15F6N3O2/c1-9(19(23,24)25)26-17(29)12-4-2-3-10-7-28(8-13(10)12)18(30)27-11-5-14(20)16(22)15(21)6-11/h2-6,9H,7-8H2,1H3,(H,26,29)(H,27,30)/t9-/m1/s1
InChIKeyYFYYFGYVPCSYII-SECBINFHSA-N
MW431.34 g/mol
LogP4.33
Rot. Bonds3

About 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide

2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide (PubChem CID 166635883) has the molecular formula C19H15F6N3O2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide
PubChem CID166635883
Molecular FormulaC19H15F6N3O2
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide
SMILESC[C@@H](NC(=O)c1cccc2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C2)C(F)(F)F
InChIInChI=1S/C19H15F6N3O2/c1-9(19(23,24)25)26-17(29)12-4-2-3-10-7-28(8-13(10)12)18(30)27-11-5-14(20)16(22)15(21)6-11/h2-6,9H,7-8H2,1H3,(H,26,29)(H,27,30)/t9-/m1/s1
InChIKeyYFYYFGYVPCSYII-SECBINFHSA-N
XLogP4.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide?
The IUPAC name of 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide (CID 166635883) is 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide.
What is the SMILES notation for 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide?
The canonical SMILES for 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide is C[C@@H](NC(=O)c1cccc2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C2)C(F)(F)F.
What is the InChIKey of 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide?
The InChIKey is YFYYFGYVPCSYII-SECBINFHSA-N. The full InChI is InChI=1S/C19H15F6N3O2/c1-9(19(23,24)25)26-17(29)12-4-2-3-10-7-28(8-13(10)12)18(30)27-11-5-14(20)16(22)15(21)6-11/h2-6,9H,7-8H2,1H3,(H,26,29)(H,27,30)/t9-/m1/s1.
What are the key properties of 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide?
2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide has a molecular weight of 431.34 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4,5-trifluorophenyl)-4-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3-dihydroisoindole-2,4-dicarboxamide is sourced from PubChem (CID 166635883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).