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

C20H27ClF3NO3S — CID 66593992

IUPAC2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1.Cl
InChIInChI=1S/C20H26F3NO3S.ClH/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;1H
InChIKeyIRSAOMJRXSAUCR-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.12
Rot. Bonds10

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

2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66593992) has the molecular formula C20H27ClF3NO3S and a molecular weight of 453.95 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;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66593992
Molecular FormulaC20H27ClF3NO3S
Molecular Weight453.95 g/mol
Exact Mass453.14
IUPAC Name2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1.Cl
InChIInChI=1S/C20H26F3NO3S.ClH/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;1H
InChIKeyIRSAOMJRXSAUCR-UHFFFAOYSA-N
XLogP4.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.12
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;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66593992) is 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cc1ccc(CCCOc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)s1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is IRSAOMJRXSAUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO3S.ClH/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;1H.
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;hydrochloride?
2-amino-2-[2-[4-[3-(5-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 453.95 g/mol, XLogP of 4.12, 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;hydrochloride is sourced from PubChem (CID 66593992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).