4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

C34H44F6N4O6 — CID 44618943

About 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide

4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 44618943) has the molecular formula C34H44F6N4O6 and a molecular weight of 718.74 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 44618943
• Molecular Formula: C34H44F6N4O6
• Molecular Weight: 718.74 g/mol
• Exact Mass: 718.32
• IUPAC Name: 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C34H44F6N4O6/c1-21-18-44(22(2)20-45)31(47)27-17-26(41-30(46)14-15-33(35,36)37)12-13-28(27)50-23(3)7-5-6-16-49-29(21)19-43(4)32(48)42-25-10-8-24(9-11-25)34(38,39)40/h8-13,17,21-23,29,45H,5-7,14-16,18-20H2,1-4H3,(H,41,46)(H,42,48)/t21-,22+,23+,29+/m1/s1
• InChIKey: VJUSOOVXAHQYTN-NXRFZHLESA-N
• XLogP: 6.95
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.74
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 44618943) is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide.

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

The canonical SMILES for 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is VJUSOOVXAHQYTN-NXRFZHLESA-N. The full InChI is InChI=1S/C34H44F6N4O6/c1-21-18-44(22(2)20-45)31(47)27-17-26(41-30(46)14-15-33(35,36)37)12-13-28(27)50-23(3)7-5-6-16-49-29(21)19-43(4)32(48)42-25-10-8-24(9-11-25)34(38,39)40/h8-13,17,21-23,29,45H,5-7,14-16,18-20H2,1-4H3,(H,41,46)(H,42,48)/t21-,22+,23+,29+/m1/s1.

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

4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide has a molecular weight of 718.74 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is sourced from PubChem (CID 44618943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).