2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol

C20H23ClF3NO2S — CID 10160010

IUPAC2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESCc1cc(Sc2ccc(CCCC(N)(CO)CO)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3NO2S/c1-13-7-15(20(22,23)24)9-17(8-13)28-16-5-4-14(18(21)10-16)3-2-6-19(25,11-26)12-27/h4-5,7-10,26-27H,2-3,6,11-12,25H2,1H3
InChIKeyMMRZIMMLHVJXFQ-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.82
Rot. Bonds8

About 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol

2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 10160010) has the molecular formula C20H23ClF3NO2S and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID10160010
Molecular FormulaC20H23ClF3NO2S
Molecular Weight433.92 g/mol
Exact Mass433.11
IUPAC Name2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESCc1cc(Sc2ccc(CCCC(N)(CO)CO)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23ClF3NO2S/c1-13-7-15(20(22,23)24)9-17(8-13)28-16-5-4-14(18(21)10-16)3-2-6-19(25,11-26)12-27/h4-5,7-10,26-27H,2-3,6,11-12,25H2,1H3
InChIKeyMMRZIMMLHVJXFQ-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (CID 10160010) is 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is Cc1cc(Sc2ccc(CCCC(N)(CO)CO)c(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is MMRZIMMLHVJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO2S/c1-13-7-15(20(22,23)24)9-17(8-13)28-16-5-4-14(18(21)10-16)3-2-6-19(25,11-26)12-27/h4-5,7-10,26-27H,2-3,6,11-12,25H2,1H3.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 433.92 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-chloro-4-[3-methyl-5-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10160010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).