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

C36H48F3N5O6 — CID 54616395

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

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (PubChem CID 54616395) has the molecular formula C36H48F3N5O6 and a molecular weight of 703.80 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• PubChem CID: 54616395
• Molecular Formula: C36H48F3N5O6
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.36
• IUPAC Name: 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
• SMILES: Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C36H48F3N5O6/c1-22-18-44(23(2)21-45)34(46)30-17-29(40-35(47)41-33-25(4)42-50-26(33)5)14-15-31(30)49-24(3)9-7-8-16-48-32(22)20-43(6)19-27-10-12-28(13-11-27)36(37,38)39/h10-15,17,22-24,32,45H,7-9,16,18-21H2,1-6H3,(H2,40,41,47)/t22-,23+,24-,32+/m1/s1
• InChIKey: DJCIIHJEQUSOOT-KSUBRIHNSA-N
• XLogP: 6.88
• TPSA: 129.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea (CID 54616395) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea.

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

The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2.

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

The InChIKey is DJCIIHJEQUSOOT-KSUBRIHNSA-N. The full InChI is InChI=1S/C36H48F3N5O6/c1-22-18-44(23(2)21-45)34(46)30-17-29(40-35(47)41-33-25(4)42-50-26(33)5)14-15-31(30)49-24(3)9-7-8-16-48-32(22)20-43(6)19-27-10-12-28(13-11-27)36(37,38)39/h10-15,17,22-24,32,45H,7-9,16,18-21H2,1-6H3,(H2,40,41,47)/t22-,23+,24-,32+/m1/s1.

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

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea has a molecular weight of 703.80 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea is sourced from PubChem (CID 54616395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).