6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C27H26F3N3O4 — CID 139361087

IUPAC6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H26F3N3O4/c1-15(8-24-16(2)14-37-31-24)17-4-3-5-19(9-17)33-13-22-21(26(33)36)10-18(11-23(22)27(28,29)30)25(35)32-7-6-20(34)12-32/h3-5,9-11,14-15,20,34H,6-8,12-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyZNYOATAIQYDHDM-QRWLVFNGSA-N
MW513.52 g/mol
LogP4.72
Rot. Bonds5

About 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139361087) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139361087
Molecular FormulaC27H26F3N3O4
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Name6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1conc1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C27H26F3N3O4/c1-15(8-24-16(2)14-37-31-24)17-4-3-5-19(9-17)33-13-22-21(26(33)36)10-18(11-23(22)27(28,29)30)25(35)32-7-6-20(34)12-32/h3-5,9-11,14-15,20,34H,6-8,12-13H2,1-2H3/t15-,20+/m1/s1
InChIKeyZNYOATAIQYDHDM-QRWLVFNGSA-N
XLogP4.72
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139361087) is 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1conc1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZNYOATAIQYDHDM-QRWLVFNGSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-15(8-24-16(2)14-37-31-24)17-4-3-5-19(9-17)33-13-22-21(26(33)36)10-18(11-23(22)27(28,29)30)25(35)32-7-6-20(34)12-32/h3-5,9-11,14-15,20,34H,6-8,12-13H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 513.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-[3-[(2R)-1-(4-methyl-1,2-oxazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139361087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).