2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C20H26F3NO3S — CID 59407609

IUPAC2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1
InChIInChI=1S/C20H26F3NO3S/c1-14-4-6-16(28-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-26/h4-7,11,25-26H,2-3,8-10,12-13,24H2,1H3
InChIKeyWRFLYMJABGSHMJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.70
Rot. Bonds10

About 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407609) has the molecular formula C20H26F3NO3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407609
Molecular FormulaC20H26F3NO3S
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1
InChIInChI=1S/C20H26F3NO3S/c1-14-4-6-16(28-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-26/h4-7,11,25-26H,2-3,8-10,12-13,24H2,1H3
InChIKeyWRFLYMJABGSHMJ-UHFFFAOYSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-1,3-propanediol
CID 16129483
Amiselimod Hydrochloride
CID 67418070
2-Amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10150051
2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10291570
2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279692
2-Amino-4-[5-[4-(3-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279725
2-Amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279742
1-[5-(3-Amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-4-[4-(trifluoromethyl)phenoxy]butan-1-one
CID 22279744
2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279805
2-Amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279811
2-Amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279842
2-Amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279860

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407609) is 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is Cc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is WRFLYMJABGSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3S/c1-14-4-6-16(28-14)3-2-10-27-18-7-5-15(11-17(18)20(21,22)23)8-9-19(24,12-25)13-26/h4-7,11,25-26H,2-3,8-10,12-13,24H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 417.49 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).