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

C30H47F3N4O6 — CID 44501123

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

4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (PubChem CID 44501123) has the molecular formula C30H47F3N4O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• PubChem CID: 44501123
• Molecular Formula: C30H47F3N4O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.34
• IUPAC Name: 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• SMILES: CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)O2
• InChI: InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26-/m0/s1
• InChIKey: NPRRWKGRZALGNG-BOCITWAFSA-N
• XLogP: 4.81
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.81
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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

The IUPAC name of 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CID 44501123) is 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide.

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

The canonical SMILES for 4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@@H](C)O2.

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

The InChIKey is NPRRWKGRZALGNG-BOCITWAFSA-N. The full InChI is InChI=1S/C30H47F3N4O6/c1-19(2)34-29(41)35-23-10-11-25-24(15-23)28(40)37(21(4)18-38)16-20(3)26(42-14-8-7-9-22(5)43-25)17-36(6)27(39)12-13-30(31,32)33/h10-11,15,19-22,26,38H,7-9,12-14,16-18H2,1-6H3,(H2,34,35,41)/t20-,21+,22+,26-/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-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide?

4,4,4-trifluoro-N-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide has a molecular weight of 616.72 g/mol, XLogP of 4.81, 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,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(propan-2-ylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 44501123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).