N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide

C27H26F3N3O5 — CID 166795132

IUPACN-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O
InChIInChI=1S/C27H26F3N3O5/c1-31-24(35)23(9-4-14-34)33-16-22-17(6-3-8-21(22)26(33)36)5-2-7-20-15-32-25(37-20)18-10-12-19(13-11-18)38-27(28,29)30/h3,6,8,10-15,23H,2,4-5,7,9,16H2,1H3,(H,31,35)
InChIKeyYJWVPHCZLQLJRX-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.47
Rot. Bonds11

About N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide

N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide (PubChem CID 166795132) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide
PubChem CID166795132
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC NameN-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O
InChIInChI=1S/C27H26F3N3O5/c1-31-24(35)23(9-4-14-34)33-16-22-17(6-3-8-21(22)26(33)36)5-2-7-20-15-32-25(37-20)18-10-12-19(13-11-18)38-27(28,29)30/h3,6,8,10-15,23H,2,4-5,7,9,16H2,1H3,(H,31,35)
InChIKeyYJWVPHCZLQLJRX-UHFFFAOYSA-N
XLogP4.47
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide (CID 166795132) is N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide is CNC(=O)C(CCC=O)N1Cc2c(CCCc3cnc(-c4ccc(OC(F)(F)F)cc4)o3)cccc2C1=O.
What is the InChIKey of N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide?
The InChIKey is YJWVPHCZLQLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-31-24(35)23(9-4-14-34)33-16-22-17(6-3-8-21(22)26(33)36)5-2-7-20-15-32-25(37-20)18-10-12-19(13-11-18)38-27(28,29)30/h3,6,8,10-15,23H,2,4-5,7,9,16H2,1H3,(H,31,35).
What are the key properties of N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide?
N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide has a molecular weight of 529.52 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxo-2-[3-oxo-7-[3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]propyl]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 166795132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).