[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C30H33F4N3O4 — CID 159853451

IUPAC[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1
InChIInChI=1S/C30H33F4N3O4/c31-26-16-36-14-21(13-28(38)27(35)12-20-6-3-5-19-4-1-2-7-24(19)20)25(26)9-8-23-15-37-22(17-40-23)18-41-29(39)10-11-30(32,33)34/h1-7,14,16,22-23,27,37H,8-13,15,17-18,35H2/t22-,23+,27-/m0/s1
InChIKeyNQFRBCIVUOXTCG-OBTVHEKISA-N
MW575.60 g/mol
LogP4.23
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 159853451) has the molecular formula C30H33F4N3O4 and a molecular weight of 575.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID159853451
Molecular FormulaC30H33F4N3O4
Molecular Weight575.60 g/mol
Exact Mass575.24
IUPAC Name[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESN[C@@H](Cc1cccc2ccccc12)C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1
InChIInChI=1S/C30H33F4N3O4/c31-26-16-36-14-21(13-28(38)27(35)12-20-6-3-5-19-4-1-2-7-24(19)20)25(26)9-8-23-15-37-22(17-40-23)18-41-29(39)10-11-30(32,33)34/h1-7,14,16,22-23,27,37H,8-13,15,17-18,35H2/t22-,23+,27-/m0/s1
InChIKeyNQFRBCIVUOXTCG-OBTVHEKISA-N
XLogP4.23
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 159853451) is [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is N[C@@H](Cc1cccc2ccccc12)C(=O)Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is NQFRBCIVUOXTCG-OBTVHEKISA-N. The full InChI is InChI=1S/C30H33F4N3O4/c31-26-16-36-14-21(13-28(38)27(35)12-20-6-3-5-19-4-1-2-7-24(19)20)25(26)9-8-23-15-37-22(17-40-23)18-41-29(39)10-11-30(32,33)34/h1-7,14,16,22-23,27,37H,8-13,15,17-18,35H2/t22-,23+,27-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 575.60 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 159853451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).