N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide

C34H45F3N4O8 — CID 44616969

About N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide

N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide (PubChem CID 44616969) has the molecular formula C34H45F3N4O8 and a molecular weight of 694.75 g/mol. Its IUPAC name is N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide
• PubChem CID: 44616969
• Molecular Formula: C34H45F3N4O8
• Molecular Weight: 694.75 g/mol
• Exact Mass: 694.32
• IUPAC Name: N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C34H45F3N4O8/c1-21-17-41(22(2)19-42)32(44)26-15-24(38-31(43)12-13-34(35,36)37)8-10-27(26)49-23(3)7-5-6-14-46-30(21)18-40(4)33(45)39-25-9-11-28-29(16-25)48-20-47-28/h8-11,15-16,21-23,30,42H,5-7,12-14,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,22-,23+,30-/m0/s1
• InChIKey: BZCYEFWYEYUQFU-HKMOBIFTSA-N
• XLogP: 5.66
• TPSA: 138.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide?

The IUPAC name of N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide (CID 44616969) is N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide?

The canonical SMILES for N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1.

What is the InChIKey of N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide?

The InChIKey is BZCYEFWYEYUQFU-HKMOBIFTSA-N. The full InChI is InChI=1S/C34H45F3N4O8/c1-21-17-41(22(2)19-42)32(44)26-15-24(38-31(43)12-13-34(35,36)37)8-10-27(26)49-23(3)7-5-6-14-46-30(21)18-40(4)33(45)39-25-9-11-28-29(16-25)48-20-47-28/h8-11,15-16,21-23,30,42H,5-7,12-14,17-20H2,1-4H3,(H,38,43)(H,39,45)/t21-,22-,23+,30-/m0/s1.

What are the key properties of N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide?

N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide has a molecular weight of 694.75 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 44616969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).