3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one

C21H16ClFN2O2 — CID 152809521

IUPAC3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
SMILESNC(=C(C(=O)c1ccc(Cl)cc1)C(O)c1cccnc1)c1ccccc1F
InChIInChI=1S/C21H16ClFN2O2/c22-15-9-7-13(8-10-15)20(26)18(21(27)14-4-3-11-25-12-14)19(24)16-5-1-2-6-17(16)23/h1-12,21,27H,24H2
InChIKeySQEVYKVNQHFNTI-UHFFFAOYSA-N
MW382.82 g/mol
LogP4.16
Rot. Bonds5

About 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one

3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one (PubChem CID 152809521) has the molecular formula C21H16ClFN2O2 and a molecular weight of 382.82 g/mol. Its IUPAC name is 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
PubChem CID152809521
Molecular FormulaC21H16ClFN2O2
Molecular Weight382.82 g/mol
Exact Mass382.09
IUPAC Name3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
SMILESNC(=C(C(=O)c1ccc(Cl)cc1)C(O)c1cccnc1)c1ccccc1F
InChIInChI=1S/C21H16ClFN2O2/c22-15-9-7-13(8-10-15)20(26)18(21(27)14-4-3-11-25-12-14)19(24)16-5-1-2-6-17(16)23/h1-12,21,27H,24H2
InChIKeySQEVYKVNQHFNTI-UHFFFAOYSA-N
XLogP4.16
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 153035256
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
CID 173481088
N-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enamide
CID 11312285
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
2-fluoro-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500204
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919
sodium 2-hydroxy-2-pyridin-3-ylacetate
CID 159760700
N-[(R)-(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-fluorobenzamide
CID 92500240
(2R,3S)-4,4,4-trichloro-1-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-3-ylbutan-1-one
CID 991918
N,2-dihydroxy-2-pyridin-3-ylacetamide
CID 131036092

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The IUPAC name of 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one (CID 152809521) is 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The canonical SMILES for 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one is NC(=C(C(=O)c1ccc(Cl)cc1)C(O)c1cccnc1)c1ccccc1F.
What is the InChIKey of 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
The InChIKey is SQEVYKVNQHFNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2/c22-15-9-7-13(8-10-15)20(26)18(21(27)14-4-3-11-25-12-14)19(24)16-5-1-2-6-17(16)23/h1-12,21,27H,24H2.
What are the key properties of 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one?
3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one has a molecular weight of 382.82 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one is sourced from PubChem (CID 152809521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).