1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine

C37H59F3N2O4 — CID 162589616

IUPAC1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine
SMILESCC1CC(CNC(C)C(F)(F)F)OC2C[C@@]3(C)C4CCC5C(C)(C)[C@@H](OC6CN(C7COC7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)C12
InChIInChI=1S/C37H59F3N2O4/c1-22-15-25(17-41-23(2)37(38,39)40)45-26-16-34(6)28-8-7-27-32(3,4)29(46-30-18-42(13-14-44-30)24-19-43-20-24)9-10-35(27)21-36(28,35)12-11-33(34,5)31(22)26/h22-31,41H,7-21H2,1-6H3/t22?,23?,25?,26?,27?,28?,29-,30?,31?,33+,34-,35+,36-/m0/s1
InChIKeyIYDBAJWMCDCXRY-RNZDYBAQSA-N
MW652.88 g/mol
LogP6.81
Rot. Bonds6

About 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine

1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine (PubChem CID 162589616) has the molecular formula C37H59F3N2O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine
PubChem CID162589616
Molecular FormulaC37H59F3N2O4
Molecular Weight652.88 g/mol
Exact Mass652.44
IUPAC Name1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine
SMILESCC1CC(CNC(C)C(F)(F)F)OC2C[C@@]3(C)C4CCC5C(C)(C)[C@@H](OC6CN(C7COC7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)C12
InChIInChI=1S/C37H59F3N2O4/c1-22-15-25(17-41-23(2)37(38,39)40)45-26-16-34(6)28-8-7-27-32(3,4)29(46-30-18-42(13-14-44-30)24-19-43-20-24)9-10-35(27)21-36(28,35)12-11-33(34,5)31(22)26/h22-31,41H,7-21H2,1-6H3/t22?,23?,25?,26?,27?,28?,29-,30?,31?,33+,34-,35+,36-/m0/s1
InChIKeyIYDBAJWMCDCXRY-RNZDYBAQSA-N
XLogP6.81
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine (CID 162589616) is 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine is CC1CC(CNC(C)C(F)(F)F)OC2C[C@@]3(C)C4CCC5C(C)(C)[C@@H](OC6CN(C7COC7)CCO6)CC[C@@]56C[C@@]46CC[C@]3(C)C12.
What is the InChIKey of 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine?
The InChIKey is IYDBAJWMCDCXRY-RNZDYBAQSA-N. The full InChI is InChI=1S/C37H59F3N2O4/c1-22-15-25(17-41-23(2)37(38,39)40)45-26-16-34(6)28-8-7-27-32(3,4)29(46-30-18-42(13-14-44-30)24-19-43-20-24)9-10-35(27)21-36(28,35)12-11-33(34,5)31(22)26/h22-31,41H,7-21H2,1-6H3/t22?,23?,25?,26?,27?,28?,29-,30?,31?,33+,34-,35+,36-/m0/s1.
What are the key properties of 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine?
1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine has a molecular weight of 652.88 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[[(1S,4R,6R,12S,18S,21R)-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]propan-2-amine is sourced from PubChem (CID 162589616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).