(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol

C24H39F3N2O3 — CID 68563671

IUPAC(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol
SMILESCC(C)CCc1cc(F)cc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1
InChIInChI=1S/C24H39F3N2O3/c1-15(2)5-6-17-7-18(9-19(27)8-17)10-20(28)22(30)21-11-31-23(16(3)29-21)32-14-24(4,12-25)13-26/h7-9,15-16,20-23,29-30H,5-6,10-14,28H2,1-4H3/t16-,20-,21+,22-,23-/m0/s1
InChIKeyBYMRCTKMNLGAOG-VLDBVROHSA-N
MW460.58 g/mol
LogP3.31
Rot. Bonds12

About (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol

(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol (PubChem CID 68563671) has the molecular formula C24H39F3N2O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol
PubChem CID68563671
Molecular FormulaC24H39F3N2O3
Molecular Weight460.58 g/mol
Exact Mass460.29
IUPAC Name(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol
SMILESCC(C)CCc1cc(F)cc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1
InChIInChI=1S/C24H39F3N2O3/c1-15(2)5-6-17-7-18(9-19(27)8-17)10-20(28)22(30)21-11-31-23(16(3)29-21)32-14-24(4,12-25)13-26/h7-9,15-16,20-23,29-30H,5-6,10-14,28H2,1-4H3/t16-,20-,21+,22-,23-/m0/s1
InChIKeyBYMRCTKMNLGAOG-VLDBVROHSA-N
XLogP3.31
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol (CID 68563671) is (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol is CC(C)CCc1cc(F)cc(C[C@H](N)[C@H](O)[C@H]2CO[C@@H](OCC(C)(CF)CF)[C@H](C)N2)c1.
What is the InChIKey of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol?
The InChIKey is BYMRCTKMNLGAOG-VLDBVROHSA-N. The full InChI is InChI=1S/C24H39F3N2O3/c1-15(2)5-6-17-7-18(9-19(27)8-17)10-20(28)22(30)21-11-31-23(16(3)29-21)32-14-24(4,12-25)13-26/h7-9,15-16,20-23,29-30H,5-6,10-14,28H2,1-4H3/t16-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol?
(1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol has a molecular weight of 460.58 g/mol, XLogP of 3.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-[(3R,5S,6R)-6-[3-fluoro-2-(fluoromethyl)-2-methylpropoxy]-5-methylmorpholin-3-yl]-3-[3-fluoro-5-(3-methylbutyl)phenyl]propan-1-ol is sourced from PubChem (CID 68563671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).