2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C22H24F3NO2S — CID 59407697

IUPAC2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1cccc(C#CCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO2S/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-28/h2,4-5,7-8,12-13,27-28H,9-11,14-15,26H2,1H3
InChIKeyHWTJMMUVXZJLDY-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.77
Rot. Bonds7

About 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407697) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407697
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCc1cccc(C#CCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1
InChIInChI=1S/C22H24F3NO2S/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-28/h2,4-5,7-8,12-13,27-28H,9-11,14-15,26H2,1H3
InChIKeyHWTJMMUVXZJLDY-UHFFFAOYSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407697) is 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is Cc1cccc(C#CCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is HWTJMMUVXZJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c1-16-4-2-5-17(12-16)6-3-11-29-20-8-7-18(13-19(20)22(23,24)25)9-10-21(26,14-27)15-28/h2,4-5,7-8,12-13,27-28H,9-11,14-15,26H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 423.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[3-(3-methylphenyl)prop-2-ynylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).