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

C20H26F3NO3S — CID 59407720

IUPAC2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1cc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cs1
InChIInChI=1S/C20H26F3NO3S/c1-14-9-16(11-28-14)3-2-8-27-18-5-4-15(10-17(18)20(21,22)23)6-7-19(24,12-25)13-26/h4-5,9-11,25-26H,2-3,6-8,12-13,24H2,1H3
InChIKeyRPOVCOFWLWFPBB-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.70
Rot. Bonds10

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

2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407720) 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-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407720
Molecular FormulaC20H26F3NO3S
Molecular Weight417.49 g/mol
Exact Mass417.16
IUPAC Name2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1cc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cs1
InChIInChI=1S/C20H26F3NO3S/c1-14-9-16(11-28-14)3-2-8-27-18-5-4-15(10-17(18)20(21,22)23)6-7-19(24,12-25)13-26/h4-5,9-11,25-26H,2-3,6-8,12-13,24H2,1H3
InChIKeyRPOVCOFWLWFPBB-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407720) is 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is Cc1cc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)cs1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is RPOVCOFWLWFPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3S/c1-14-9-16(11-28-14)3-2-8-27-18-5-4-15(10-17(18)20(21,22)23)6-7-19(24,12-25)13-26/h4-5,9-11,25-26H,2-3,6-8,12-13,24H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[3-(5-methylthiophen-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[3-(5-methylthiophen-3-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-3-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).