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

C37H47F3N4O6 — CID 44619646

About 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 44619646) has the molecular formula C37H47F3N4O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 44619646
• Molecular Formula: C37H47F3N4O6
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.34
• IUPAC Name: 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C37H47F3N4O6/c1-24-21-44(25(2)23-45)35(47)30-20-28(41-34(46)17-18-37(38,39)40)15-16-32(30)50-26(3)10-7-8-19-49-33(24)22-43(4)36(48)42-31-14-9-12-27-11-5-6-13-29(27)31/h5-6,9,11-16,20,24-26,33,45H,7-8,10,17-19,21-23H2,1-4H3,(H,41,46)(H,42,48)/t24-,25+,26-,33-/m1/s1
• InChIKey: HMQPBDADQSKPRA-WTRZPYMOSA-N
• XLogP: 7.08
• 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	700.80
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 44619646) is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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]1CCCCO[C@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1.

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

The InChIKey is HMQPBDADQSKPRA-WTRZPYMOSA-N. The full InChI is InChI=1S/C37H47F3N4O6/c1-24-21-44(25(2)23-45)35(47)30-20-28(41-34(46)17-18-37(38,39)40)15-16-32(30)50-26(3)10-7-8-19-49-33(24)22-43(4)36(48)42-31-14-9-12-27-11-5-6-13-29(27)31/h5-6,9,11-16,20,24-26,33,45H,7-8,10,17-19,21-23H2,1-4H3,(H,41,46)(H,42,48)/t24-,25+,26-,33-/m1/s1.

What are the key properties of 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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 700.80 g/mol, XLogP of 7.08, 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-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(naphthalen-1-ylcarbamoyl)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 44619646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).