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

C33H51F3N4O6 — CID 54615633

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

N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide (PubChem CID 54615633) has the molecular formula C33H51F3N4O6 and a molecular weight of 656.79 g/mol. Its IUPAC name is N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide
• PubChem CID: 54615633
• Molecular Formula: C33H51F3N4O6
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.38
• IUPAC Name: N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23+,24-,29-/m1/s1
• InChIKey: VCBFKXUOUMVBRD-CDLOMYRSSA-N
• XLogP: 5.74
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide (CID 54615633) is N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide.

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

The canonical SMILES for N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1.

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

The InChIKey is VCBFKXUOUMVBRD-CDLOMYRSSA-N. The full InChI is InChI=1S/C33H51F3N4O6/c1-22-19-40(23(2)21-41)31(43)27-18-26(37-30(42)15-16-33(34,35)36)13-14-28(27)46-24(3)10-8-9-17-45-29(22)20-39(4)32(44)38-25-11-6-5-7-12-25/h13-14,18,22-25,29,41H,5-12,15-17,19-21H2,1-4H3,(H,37,42)(H,38,44)/t22-,23+,24-,29-/m1/s1.

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

N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide has a molecular weight of 656.79 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10R)-9-[[cyclohexylcarbamoyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 54615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).