2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

C21H28F3N3O3 — CID 166705303

IUPAC2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCC(C)C(C[C@]1(C2CC2)NC(O)NC1O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H28F3N3O3/c1-11(2)16(8-20(14-5-6-14)18(29)25-19(30)26-20)17(28)27-9-12-3-4-15(21(22,23)24)7-13(12)10-27/h3-4,7,11,14,16,18-19,25-26,29-30H,5-6,8-10H2,1-2H3/t16?,18?,19?,20-/m1/s1
InChIKeyGPQNUZNRWHNCKJ-WYDVDPGPSA-N
MW427.47 g/mol
LogP2.15
Rot. Bonds5

About 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one

2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (PubChem CID 166705303) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.

Molecular Properties

Compound Name2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
PubChem CID166705303
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCC(C)C(C[C@]1(C2CC2)NC(O)NC1O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C21H28F3N3O3/c1-11(2)16(8-20(14-5-6-14)18(29)25-19(30)26-20)17(28)27-9-12-3-4-15(21(22,23)24)7-13(12)10-27/h3-4,7,11,14,16,18-19,25-26,29-30H,5-6,8-10H2,1-2H3/t16?,18?,19?,20-/m1/s1
InChIKeyGPQNUZNRWHNCKJ-WYDVDPGPSA-N
XLogP2.15
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The IUPAC name of 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one (CID 166705303) is 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one.
What is the SMILES notation for 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The canonical SMILES for 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is CC(C)C(C[C@]1(C2CC2)NC(O)NC1O)C(=O)N1Cc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
The InChIKey is GPQNUZNRWHNCKJ-WYDVDPGPSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-11(2)16(8-20(14-5-6-14)18(29)25-19(30)26-20)17(28)27-9-12-3-4-15(21(22,23)24)7-13(12)10-27/h3-4,7,11,14,16,18-19,25-26,29-30H,5-6,8-10H2,1-2H3/t16?,18?,19?,20-/m1/s1.
What are the key properties of 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one?
2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one has a molecular weight of 427.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-cyclopropyl-2,5-dihydroxyimidazolidin-4-yl]methyl]-3-methyl-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butan-1-one is sourced from PubChem (CID 166705303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).