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

C33H50F3N3O6 — CID 44502443

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

N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 44502443) has the molecular formula C33H50F3N3O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide
• PubChem CID: 44502443
• Molecular Formula: C33H50F3N3O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.37
• IUPAC Name: N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
• InChI: InChI=1S/C33H50F3N3O6/c1-22-19-39(23(2)21-40)32(43)27-18-26(37-30(41)15-16-33(34,35)36)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-38(4)31(42)25-11-6-5-7-12-25/h13-14,18,22-25,29,40H,5-12,15-17,19-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29+/m0/s1
• InChIKey: KYEITDZJNROELE-CMSZEEODSA-N
• XLogP: 5.80
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide (CID 44502443) is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide.

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

The canonical SMILES for N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)C2CCCCC2)[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,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide?

The InChIKey is KYEITDZJNROELE-CMSZEEODSA-N. The full InChI is InChI=1S/C33H50F3N3O6/c1-22-19-39(23(2)21-40)32(43)27-18-26(37-30(41)15-16-33(34,35)36)13-14-28(27)45-24(3)10-8-9-17-44-29(22)20-38(4)31(42)25-11-6-5-7-12-25/h13-14,18,22-25,29,40H,5-12,15-17,19-21H2,1-4H3,(H,37,41)/t22-,23+,24+,29+/m0/s1.

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

N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 641.77 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(4,4,4-trifluorobutanoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 44502443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).