[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C24H29F3NO6P — CID 131953637

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2cccc(OC(F)(F)F)c2)C3)C1
InChIInChI=1S/C24H29F3NO6P/c25-24(26,27)34-22-3-1-2-21(12-22)32-14-16-4-5-18-11-19(7-6-17(18)10-16)20-8-9-23(28,13-20)15-33-35(29,30)31/h1-3,6-7,11-12,16,20H,4-5,8-10,13-15,28H2,(H2,29,30,31)/t16-,20+,23-/m1/s1
InChIKeyNZKZHORILZMUBN-NIJIEXERSA-N
MW515.47 g/mol
LogP4.84
Rot. Bonds8

About [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953637) has the molecular formula C24H29F3NO6P and a molecular weight of 515.47 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953637
Molecular FormulaC24H29F3NO6P
Molecular Weight515.47 g/mol
Exact Mass515.17
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2cccc(OC(F)(F)F)c2)C3)C1
InChIInChI=1S/C24H29F3NO6P/c25-24(26,27)34-22-3-1-2-21(12-22)32-14-16-4-5-18-11-19(7-6-17(18)10-16)20-8-9-23(28,13-20)15-33-35(29,30)31/h1-3,6-7,11-12,16,20H,4-5,8-10,13-15,28H2,(H2,29,30,31)/t16-,20+,23-/m1/s1
InChIKeyNZKZHORILZMUBN-NIJIEXERSA-N
XLogP4.84
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953637) is [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COc2cccc(OC(F)(F)F)c2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is NZKZHORILZMUBN-NIJIEXERSA-N. The full InChI is InChI=1S/C24H29F3NO6P/c25-24(26,27)34-22-3-1-2-21(12-22)32-14-16-4-5-18-11-19(7-6-17(18)10-16)20-8-9-23(28,13-20)15-33-35(29,30)31/h1-3,6-7,11-12,16,20H,4-5,8-10,13-15,28H2,(H2,29,30,31)/t16-,20+,23-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 515.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[[3-(trifluoromethoxy)phenoxy]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).