[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium

C21H19F2N2O+ — CID 44629698

IUPAC[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium
SMILESNC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1
InChIInChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/p+1/t20-/m1/s1
InChIKeyJYKFWUXBFJJDTP-HXUWFJFHSA-O
MW353.39 g/mol
LogP3.26
Rot. Bonds5

About [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium

[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium (PubChem CID 44629698) has the molecular formula C21H19F2N2O+ and a molecular weight of 353.39 g/mol. Its IUPAC name is [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium
PubChem CID44629698
Molecular FormulaC21H19F2N2O+
Molecular Weight353.39 g/mol
Exact Mass353.15
IUPAC Name[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium
SMILESNC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1
InChIInChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/p+1/t20-/m1/s1
InChIKeyJYKFWUXBFJJDTP-HXUWFJFHSA-O
XLogP3.26
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium?
The IUPAC name of [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium (CID 44629698) is [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium.
What is the SMILES notation for [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium?
The canonical SMILES for [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium is NC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1.
What is the InChIKey of [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium?
The InChIKey is JYKFWUXBFJJDTP-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/p+1/t20-/m1/s1.
What are the key properties of [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium?
[(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium has a molecular weight of 353.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-(3-carbamoylphenyl)phenyl]-2-(2,5-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 44629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).