(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol

C22H21F3N2O — CID 126705297

IUPAC(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1
InChIInChI=1S/C22H21F3N2O/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23/h3-12,28H,13,26H2,1-2H3/t21-/m1/s1
InChIKeyWXYXBJFGGNIBEM-OAQYLSRUSA-N
MW386.42 g/mol
LogP4.44
Rot. Bonds5

About (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol

(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol (PubChem CID 126705297) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
PubChem CID126705297
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1
InChIInChI=1S/C22H21F3N2O/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23/h3-12,28H,13,26H2,1-2H3/t21-/m1/s1
InChIKeyWXYXBJFGGNIBEM-OAQYLSRUSA-N
XLogP4.44
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The IUPAC name of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol (CID 126705297) is (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol is Cc1ccc(-c2ccc(C(F)(F)[C@@](O)(CN)c3ccc(C)cc3F)nc2)cc1.
What is the InChIKey of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
The InChIKey is WXYXBJFGGNIBEM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-14-3-6-16(7-4-14)17-8-10-20(27-12-17)22(24,25)21(28,13-26)18-9-5-15(2)11-19(18)23/h3-12,28H,13,26H2,1-2H3/t21-/m1/s1.
What are the key properties of (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol?
(2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol has a molecular weight of 386.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-1,1-difluoro-2-(2-fluoro-4-methylphenyl)-1-[5-(4-methylphenyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 126705297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).