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

C23H29F3NO5PS — CID 131953639

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-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](COCc2ccc(C(F)(F)F)s2)C3)C1
InChIInChI=1S/C23H29F3NO5PS/c24-23(25,26)21-6-5-20(34-21)13-31-12-15-1-2-17-10-18(4-3-16(17)9-15)19-7-8-22(27,11-19)14-32-33(28,29)30/h3-6,10,15,19H,1-2,7-9,11-14,27H2,(H2,28,29,30)/t15-,19+,22-/m1/s1
InChIKeyKYFDSQMEIONXOB-QOEFQVSFSA-N
MW519.52 g/mol
LogP5.16
Rot. Bonds8

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

[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953639) has the molecular formula C23H29F3NO5PS and a molecular weight of 519.52 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953639
Molecular FormulaC23H29F3NO5PS
Molecular Weight519.52 g/mol
Exact Mass519.15
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-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](COCc2ccc(C(F)(F)F)s2)C3)C1
InChIInChI=1S/C23H29F3NO5PS/c24-23(25,26)21-6-5-20(34-21)13-31-12-15-1-2-17-10-18(4-3-16(17)9-15)19-7-8-22(27,11-19)14-32-33(28,29)30/h3-6,10,15,19H,1-2,7-9,11-14,27H2,(H2,28,29,30)/t15-,19+,22-/m1/s1
InChIKeyKYFDSQMEIONXOB-QOEFQVSFSA-N
XLogP5.16
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.16
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-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953639) is [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-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](COCc2ccc(C(F)(F)F)s2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is KYFDSQMEIONXOB-QOEFQVSFSA-N. The full InChI is InChI=1S/C23H29F3NO5PS/c24-23(25,26)21-6-5-20(34-21)13-31-12-15-1-2-17-10-18(4-3-16(17)9-15)19-7-8-22(27,11-19)14-32-33(28,29)30/h3-6,10,15,19H,1-2,7-9,11-14,27H2,(H2,28,29,30)/t15-,19+,22-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 519.52 g/mol, XLogP of 5.16, 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-[[5-(trifluoromethyl)thiophen-2-yl]methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).