N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide

C43H62F2N2O6 — CID 58469453

IUPACN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C43H62F2N2O6/c1-25-15-31(20-47(26(2)48)19-27-16-28(44)18-29(45)17-27)52-37-36(25)40(5)11-12-43-24-42(43)10-9-34(53-35-21-46(13-14-51-35)30-22-50-23-30)39(3,4)32(42)7-8-33(43)41(40,6)38(37)49/h16-18,25,30-38,49H,7-15,19-24H2,1-6H3/t25-,31-,32+,33+,34?,35?,36+,37+,38+,40-,41-,42?,43+/m1/s1
InChIKeyCXIMELYEYRXWPU-VRVHDBDQSA-N
MW740.97 g/mol
LogP6.57
Rot. Bonds7

About N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide

N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide (PubChem CID 58469453) has the molecular formula C43H62F2N2O6 and a molecular weight of 740.97 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
PubChem CID58469453
Molecular FormulaC43H62F2N2O6
Molecular Weight740.97 g/mol
Exact Mass740.46
IUPAC NameN-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C43H62F2N2O6/c1-25-15-31(20-47(26(2)48)19-27-16-28(44)18-29(45)17-27)52-37-36(25)40(5)11-12-43-24-42(43)10-9-34(53-35-21-46(13-14-51-35)30-22-50-23-30)39(3,4)32(42)7-8-33(43)41(40,6)38(37)49/h16-18,25,30-38,49H,7-15,19-24H2,1-6H3/t25-,31-,32+,33+,34?,35?,36+,37+,38+,40-,41-,42?,43+/m1/s1
InChIKeyCXIMELYEYRXWPU-VRVHDBDQSA-N
XLogP6.57
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide (CID 58469453) is N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide is CC(=O)N(Cc1cc(F)cc(F)c1)C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(OC5CN(C6COC6)CCO5)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
The InChIKey is CXIMELYEYRXWPU-VRVHDBDQSA-N. The full InChI is InChI=1S/C43H62F2N2O6/c1-25-15-31(20-47(26(2)48)19-27-16-28(44)18-29(45)17-27)52-37-36(25)40(5)11-12-43-24-42(43)10-9-34(53-35-21-46(13-14-51-35)30-22-50-23-30)39(3,4)32(42)7-8-33(43)41(40,6)38(37)49/h16-18,25,30-38,49H,7-15,19-24H2,1-6H3/t25-,31-,32+,33+,34?,35?,36+,37+,38+,40-,41-,42?,43+/m1/s1.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide?
N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide has a molecular weight of 740.97 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]acetamide is sourced from PubChem (CID 58469453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).