2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one

C19H19ClF2N2O — CID 135175279

IUPAC2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
SMILESNC(C(=O)N1CCCC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClF2N2O/c20-16-9-5-14(6-10-16)13-3-7-15(8-4-13)19(21,22)17(23)18(25)24-11-1-2-12-24/h3-10,17H,1-2,11-12,23H2
InChIKeyHMKLVIIHHYMJEM-UHFFFAOYSA-N
MW364.82 g/mol
LogP4.05
Rot. Bonds4

About 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one

2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 135175279) has the molecular formula C19H19ClF2N2O and a molecular weight of 364.82 g/mol. Its IUPAC name is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
PubChem CID135175279
Molecular FormulaC19H19ClF2N2O
Molecular Weight364.82 g/mol
Exact Mass364.12
IUPAC Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
SMILESNC(C(=O)N1CCCC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClF2N2O/c20-16-9-5-14(6-10-16)13-3-7-15(8-4-13)19(21,22)17(23)18(25)24-11-1-2-12-24/h3-10,17H,1-2,11-12,23H2
InChIKeyHMKLVIIHHYMJEM-UHFFFAOYSA-N
XLogP4.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-(S)-Amino-3-biphenyl-4-YL-propionyl)-pyrrolidine-2-(S)-carbonitrile
CID 5459374
(2S,3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (22)
CID 9972202
(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
(2S)-1-[(2S)-2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 11595565
Phenylalanine derived inhibitor, 4
CID 23647692
(2S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895750
(2S,3S)-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895793
(2S,3S)-3-(4-chlorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895803
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-phenylphenyl)butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895808
(2S,3S)-3-[4-(2-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895817
(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[2-(trifluoromethyl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895820

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one (CID 135175279) is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one is NC(C(=O)N1CCCC1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HMKLVIIHHYMJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O/c20-16-9-5-14(6-10-16)13-3-7-15(8-4-13)19(21,22)17(23)18(25)24-11-1-2-12-24/h3-10,17H,1-2,11-12,23H2.
What are the key properties of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one?
2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 364.82 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 135175279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).