(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide

C29H28F3N5O4 — CID 118346344

About (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide

(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide (PubChem CID 118346344) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide
• PubChem CID: 118346344
• Molecular Formula: C29H28F3N5O4
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.21
• IUPAC Name: (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide
• SMILES: CC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCN3)C1=O
• InChI: InChI=1S/C29H28F3N5O4/c1-16-21(15-41-36-16)23(17(2)38)19(11-12-29(30,31)32)27(39)35-26-28(40)37-14-13-33-22-10-6-9-20(25(22)37)24(34-26)18-7-4-3-5-8-18/h3-10,15,19,23,26,33H,11-14H2,1-2H3,(H,35,39)/t19-,23-,26-/m1/s1
• InChIKey: WOSFERFNDLDEQS-GVCORALISA-N
• XLogP: 4.37
• TPSA: 116.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide?

The IUPAC name of (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide (CID 118346344) is (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide.

What is the SMILES notation for (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide?

The canonical SMILES for (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide is CC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCN3)C1=O.

What is the InChIKey of (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide?

The InChIKey is WOSFERFNDLDEQS-GVCORALISA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-16-21(15-41-36-16)23(17(2)38)19(11-12-29(30,31)32)27(39)35-26-28(40)37-14-13-33-22-10-6-9-20(25(22)37)24(34-26)18-7-4-3-5-8-18/h3-10,15,19,23,26,33H,11-14H2,1-2H3,(H,35,39)/t19-,23-,26-/m1/s1.

What are the key properties of (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide?

(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide has a molecular weight of 567.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]pentanamide is sourced from PubChem (CID 118346344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).