(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol

C22H17F7N2O — CID 139435703

IUPAC(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESNC[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(CC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H17F7N2O/c23-16-6-7-17(18(24)9-16)20(32,12-30)22(28,29)19-8-5-15(11-31-19)14-3-1-13(2-4-14)10-21(25,26)27/h1-9,11,32H,10,12,30H2/t20-/m1/s1
InChIKeyZMECBMUDXRNBJZ-HXUWFJFHSA-N
MW458.38 g/mol
LogP5.07
Rot. Bonds6

About (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol

(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 139435703) has the molecular formula C22H17F7N2O and a molecular weight of 458.38 g/mol. Its IUPAC name is (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol
PubChem CID139435703
Molecular FormulaC22H17F7N2O
Molecular Weight458.38 g/mol
Exact Mass458.12
IUPAC Name(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESNC[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(CC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H17F7N2O/c23-16-6-7-17(18(24)9-16)20(32,12-30)22(28,29)19-8-5-15(11-31-19)14-3-1-13(2-4-14)10-21(25,26)27/h1-9,11,32H,10,12,30H2/t20-/m1/s1
InChIKeyZMECBMUDXRNBJZ-HXUWFJFHSA-N
XLogP5.07
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol (CID 139435703) is (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol is NC[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(CC(F)(F)F)cc2)cn1.
What is the InChIKey of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is ZMECBMUDXRNBJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17F7N2O/c23-16-6-7-17(18(24)9-16)20(32,12-30)22(28,29)19-8-5-15(11-31-19)14-3-1-13(2-4-14)10-21(25,26)27/h1-9,11,32H,10,12,30H2/t20-/m1/s1.
What are the key properties of (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol?
(2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 458.38 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(2,2,2-trifluoroethyl)phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 139435703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).