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

C32H43F4N3O7S — CID 54617590

About 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (PubChem CID 54617590) has the molecular formula C32H43F4N3O7S and a molecular weight of 689.77 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• PubChem CID: 54617590
• Molecular Formula: C32H43F4N3O7S
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.28
• IUPAC Name: 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C32H43F4N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23-,29+/m1/s1
• InChIKey: YQVLDEHZSISCBB-OFKKAEEBSA-N
• XLogP: 5.22
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide (CID 54617590) is 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1.

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

The InChIKey is YQVLDEHZSISCBB-OFKKAEEBSA-N. The full InChI is InChI=1S/C32H43F4N3O7S/c1-21-18-39(22(2)20-40)31(42)27-17-25(37-47(43,44)26-11-8-24(33)9-12-26)10-13-28(27)46-23(3)7-5-6-16-45-29(21)19-38(4)30(41)14-15-32(34,35)36/h8-13,17,21-23,29,37,40H,5-7,14-16,18-20H2,1-4H3/t21-,22-,23-,29+/m1/s1.

What are the key properties of 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-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,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide has a molecular weight of 689.77 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[[(3R,9R,10R)-16-[(4-fluorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide is sourced from PubChem (CID 54617590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).