(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide

C30H29F3N4O5 — CID 118346355

IUPAC(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide
SMILESCC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O
InChIInChI=1S/C30H29F3N4O5/c1-17-22(16-42-36-17)24(18(2)38)20(12-13-30(31,32)33)28(39)35-27-29(40)37-14-7-15-41-23-11-6-10-21(26(23)37)25(34-27)19-8-4-3-5-9-19/h3-6,8-11,16,20,24,27H,7,12-15H2,1-2H3,(H,35,39)/t20-,24-,27-/m1/s1
InChIKeyVEDQLVOJVQWBFL-ZJSFPPFMSA-N
MW582.58 g/mol
LogP4.72
Rot. Bonds8

About (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide

(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide (PubChem CID 118346355) has the molecular formula C30H29F3N4O5 and a molecular weight of 582.58 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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide
PubChem CID118346355
Molecular FormulaC30H29F3N4O5
Molecular Weight582.58 g/mol
Exact Mass582.21
IUPAC Name(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide
SMILESCC(=O)[C@@H](c1conc1C)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O
InChIInChI=1S/C30H29F3N4O5/c1-17-22(16-42-36-17)24(18(2)38)20(12-13-30(31,32)33)28(39)35-27-29(40)37-14-7-15-41-23-11-6-10-21(26(23)37)25(34-27)19-8-4-3-5-9-19/h3-6,8-11,16,20,24,27H,7,12-15H2,1-2H3,(H,35,39)/t20-,24-,27-/m1/s1
InChIKeyVEDQLVOJVQWBFL-ZJSFPPFMSA-N
XLogP4.72
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide with MolForge

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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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide (CID 118346355) is (2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-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(CCCO3)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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide?
The InChIKey is VEDQLVOJVQWBFL-ZJSFPPFMSA-N. The full InChI is InChI=1S/C30H29F3N4O5/c1-17-22(16-42-36-17)24(18(2)38)20(12-13-30(31,32)33)28(39)35-27-29(40)37-14-7-15-41-23-11-6-10-21(26(23)37)25(34-27)19-8-4-3-5-9-19/h3-6,8-11,16,20,24,27H,7,12-15H2,1-2H3,(H,35,39)/t20-,24-,27-/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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide?
(2R)-5,5,5-trifluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-4-yl)-2-oxopropyl]-N-[(12S)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide has a molecular weight of 582.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 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)-11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl]pentanamide is sourced from PubChem (CID 118346355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).