2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C20H25F3NO4PS — CID 66593874

IUPAC2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)s1
InChIInChI=1S/C20H25F3NO4PS/c1-14-4-6-16(30-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-28-29-26/h4-7,11,25H,2-3,8-10,12-13,24H2,1H3
InChIKeyHWBYTNALDZAOHV-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.93
Rot. Bonds12

About 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66593874) has the molecular formula C20H25F3NO4PS and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66593874
Molecular FormulaC20H25F3NO4PS
Molecular Weight463.46 g/mol
Exact Mass463.12
IUPAC Name2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)s1
InChIInChI=1S/C20H25F3NO4PS/c1-14-4-6-16(30-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-28-29-26/h4-7,11,25H,2-3,8-10,12-13,24H2,1H3
InChIKeyHWBYTNALDZAOHV-UHFFFAOYSA-N
XLogP4.93
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The IUPAC name of 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66593874) is 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The canonical SMILES for 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is Cc1ccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)s1.
What is the InChIKey of 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The InChIKey is HWBYTNALDZAOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3NO4PS/c1-14-4-6-16(30-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-28-29-26/h4-7,11,25H,2-3,8-10,12-13,24H2,1H3.
What are the key properties of 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 463.46 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66593874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).