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

C29H26ClF3N4O5 — CID 118346339

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

(2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide (PubChem CID 118346339) has the molecular formula C29H26ClF3N4O5 and a molecular weight of 603.00 g/mol. Its IUPAC name is (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide
• PubChem CID: 118346339
• Molecular Formula: C29H26ClF3N4O5
• Molecular Weight: 603.00 g/mol
• Exact Mass: 602.15
• IUPAC Name: (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide
• SMILES: CC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2cccc(Cl)c2)c2cccc3c2N(CCO3)C1=O
• InChI: InChI=1S/C29H26ClF3N4O5/c1-15-21(14-42-36-15)23(16(2)38)19(9-10-29(31,32)33)27(39)35-26-28(40)37-11-12-41-22-8-4-7-20(25(22)37)24(34-26)17-5-3-6-18(30)13-17/h3-8,13-14,19,23,26H,9-12H2,1-2H3,(H,35,39)/t19-,23-,26-/m1/s1
• InChIKey: PZFQULNOAATYHO-GVCORALISA-N
• XLogP: 4.99
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.00
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide (CID 118346339) is (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide.

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

The canonical SMILES for (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide is CC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2cccc(Cl)c2)c2cccc3c2N(CCO3)C1=O.

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

The InChIKey is PZFQULNOAATYHO-GVCORALISA-N. The full InChI is InChI=1S/C29H26ClF3N4O5/c1-15-21(14-42-36-15)23(16(2)38)19(9-10-29(31,32)33)27(39)35-26-28(40)37-11-12-41-22-8-4-7-20(25(22)37)24(34-26)17-5-3-6-18(30)13-17/h3-8,13-14,19,23,26H,9-12H2,1-2H3,(H,35,39)/t19-,23-,26-/m1/s1.

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

(2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide has a molecular weight of 603.00 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(12S)-10-(3-chlorophenyl)-13-oxo-4-oxa-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]pentanamide is sourced from PubChem (CID 118346339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).