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

C34H46F3N3O6 — CID 44504516

About 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 44504516) has the molecular formula C34H46F3N3O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 44504516
• Molecular Formula: C34H46F3N3O6
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.33
• IUPAC Name: 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C34H46F3N3O6/c1-23-20-40(24(2)22-41)33(44)28-19-27(38-31(42)15-16-34(35,36)37)13-14-29(28)46-25(3)10-8-9-17-45-30(23)21-39(4)32(43)18-26-11-6-5-7-12-26/h5-7,11-14,19,23-25,30,41H,8-10,15-18,20-22H2,1-4H3,(H,38,42)/t23-,24+,25+,30-/m0/s1
• InChIKey: SNFAYUJNRBAEJM-RPQPUBLWSA-N
• XLogP: 5.46
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 44504516) is 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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)Cc2ccccc2)[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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide?

The InChIKey is SNFAYUJNRBAEJM-RPQPUBLWSA-N. The full InChI is InChI=1S/C34H46F3N3O6/c1-23-20-40(24(2)22-41)33(44)28-19-27(38-31(42)15-16-34(35,36)37)13-14-29(28)46-25(3)10-8-9-17-45-30(23)21-39(4)32(43)18-26-11-6-5-7-12-26/h5-7,11-14,19,23-25,30,41H,8-10,15-18,20-22H2,1-4H3,(H,38,42)/t23-,24+,25+,30-/m0/s1.

What are the key properties of 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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 649.75 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(2-phenylacetyl)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 44504516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).