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

C34H48F3N3O6 — CID 54616425

About 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (PubChem CID 54616425) has the molecular formula C34H48F3N3O6 and a molecular weight of 651.77 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• PubChem CID: 54616425
• Molecular Formula: C34H48F3N3O6
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.35
• IUPAC Name: 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide
• SMILES: COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C34H48F3N3O6/c1-23-19-40(24(2)22-41)33(43)29-18-27(38-32(42)15-16-34(35,36)37)11-14-30(29)46-25(3)8-6-7-17-45-31(23)21-39(4)20-26-9-12-28(44-5)13-10-26/h9-14,18,23-25,31,41H,6-8,15-17,19-22H2,1-5H3,(H,38,42)/t23-,24-,25-,31+/m1/s1
• InChIKey: PBMALKHQNFBMQF-BHUVWSLTSA-N
• XLogP: 5.90
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	5.90
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)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide (CID 54616425) is 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is COc1ccc(CN(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)CCC(F)(F)F)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is PBMALKHQNFBMQF-BHUVWSLTSA-N. The full InChI is InChI=1S/C34H48F3N3O6/c1-23-19-40(24(2)22-41)33(43)29-18-27(38-32(42)15-16-34(35,36)37)11-14-30(29)46-25(3)8-6-7-17-45-31(23)21-39(4)20-26-9-12-28(44-5)13-10-26/h9-14,18,23-25,31,41H,6-8,15-17,19-22H2,1-5H3,(H,38,42)/t23-,24-,25-,31+/m1/s1.

What are the key properties of 4,4,4-trifluoro-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide has a molecular weight of 651.77 g/mol, XLogP of 5.90, 10 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)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide is sourced from PubChem (CID 54616425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).