2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

C22H29ClF3NO2S — CID 66593928

IUPAC2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1cccc(CCCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1.Cl
InChIInChI=1S/C22H28F3NO2S.ClH/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,3,6,9-11,14-15,26H2,1H3;1H
InChIKeyTWUGMYMFIVJUNR-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.78
Rot. Bonds10

About 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66593928) has the molecular formula C22H29ClF3NO2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66593928
Molecular FormulaC22H29ClF3NO2S
Molecular Weight463.99 g/mol
Exact Mass463.16
IUPAC Name2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCc1cccc(CCCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1.Cl
InChIInChI=1S/C22H28F3NO2S.ClH/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,3,6,9-11,14-15,26H2,1H3;1H
InChIKeyTWUGMYMFIVJUNR-UHFFFAOYSA-N
XLogP4.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66593928) is 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cc1cccc(CCCSc2ccc(CCC(N)(CO)CO)cc2C(F)(F)F)c1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is TWUGMYMFIVJUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2S.ClH/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,3,6,9-11,14-15,26H2,1H3;1H.
What are the key properties of 2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[3-(3-methylphenyl)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 463.99 g/mol, XLogP of 4.78, 10 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)propylsulfanyl]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 66593928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).