[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate

C31H48F6N2O4 — CID 45381247

IUPAC[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
SMILESCOCC(C)(COC)CN(CCCN(C)CC[C@@]1(OC(=O)CC(F)(F)F)CCc2cc(F)ccc2[C@@H]1C(C)C)CC(F)F
InChIInChI=1S/C31H48F6N2O4/c1-22(2)28-25-9-8-24(32)16-23(25)10-11-30(28,43-27(40)17-31(35,36)37)12-15-38(4)13-7-14-39(18-26(33)34)19-29(3,20-41-5)21-42-6/h8-9,16,22,26,28H,7,10-15,17-21H2,1-6H3/t28-,30-/m0/s1
InChIKeyNYBGLXGGPASPOP-JDXGNMNLSA-N
MW626.72 g/mol
LogP6.32
Rot. Bonds18

About [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate

[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 45381247) has the molecular formula C31H48F6N2O4 and a molecular weight of 626.72 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
PubChem CID45381247
Molecular FormulaC31H48F6N2O4
Molecular Weight626.72 g/mol
Exact Mass626.35
IUPAC Name[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate
SMILESCOCC(C)(COC)CN(CCCN(C)CC[C@@]1(OC(=O)CC(F)(F)F)CCc2cc(F)ccc2[C@@H]1C(C)C)CC(F)F
InChIInChI=1S/C31H48F6N2O4/c1-22(2)28-25-9-8-24(32)16-23(25)10-11-30(28,43-27(40)17-31(35,36)37)12-15-38(4)13-7-14-39(18-26(33)34)19-29(3,20-41-5)21-42-6/h8-9,16,22,26,28H,7,10-15,17-21H2,1-6H3/t28-,30-/m0/s1
InChIKeyNYBGLXGGPASPOP-JDXGNMNLSA-N
XLogP6.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate (CID 45381247) is [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate is COCC(C)(COC)CN(CCCN(C)CC[C@@]1(OC(=O)CC(F)(F)F)CCc2cc(F)ccc2[C@@H]1C(C)C)CC(F)F.
What is the InChIKey of [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is NYBGLXGGPASPOP-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H48F6N2O4/c1-22(2)28-25-9-8-24(32)16-23(25)10-11-30(28,43-27(40)17-31(35,36)37)12-15-38(4)13-7-14-39(18-26(33)34)19-29(3,20-41-5)21-42-6/h8-9,16,22,26,28H,7,10-15,17-21H2,1-6H3/t28-,30-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate?
[(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 626.72 g/mol, XLogP of 6.32, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-[3-[2,2-difluoroethyl-[3-methoxy-2-(methoxymethyl)-2-methylpropyl]amino]propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 45381247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).