2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol

C24H23F4NO2S — CID 24852380

IUPAC2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2F)cc1
InChIInChI=1S/C24H23F4NO2S/c25-22-13-20(32-19-7-5-18(6-8-19)24(26,27)28)9-10-21(22)17-3-1-16(2-4-17)11-12-23(29,14-30)15-31/h1-10,13,30-31H,11-12,14-15,29H2
InChIKeyKCNVWEJOMWMFMO-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.28
Rot. Bonds8

About 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 24852380) has the molecular formula C24H23F4NO2S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
PubChem CID24852380
Molecular FormulaC24H23F4NO2S
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC Name2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2F)cc1
InChIInChI=1S/C24H23F4NO2S/c25-22-13-20(32-19-7-5-18(6-8-19)24(26,27)28)9-10-21(22)17-3-1-16(2-4-17)11-12-23(29,14-30)15-31/h1-10,13,30-31H,11-12,14-15,29H2
InChIKeyKCNVWEJOMWMFMO-UHFFFAOYSA-N
XLogP5.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol (CID 24852380) is 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cc3)cc2F)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is KCNVWEJOMWMFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO2S/c25-22-13-20(32-19-7-5-18(6-8-19)24(26,27)28)9-10-21(22)17-3-1-16(2-4-17)11-12-23(29,14-30)15-31/h1-10,13,30-31H,11-12,14-15,29H2.
What are the key properties of 2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 465.51 g/mol, XLogP of 5.28, 8 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-[2-fluoro-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 24852380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).