1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one

C23H20F2N4O2 — CID 10960814

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one
SMILESC[C@@H](n1ccc(-c2ccccc2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N4O2/c1-16(29-10-9-18(11-22(29)30)17-5-3-2-4-6-17)23(31,13-28-15-26-14-27-28)20-8-7-19(24)12-21(20)25/h2-12,14-16,31H,13H2,1H3/t16-,23-/m1/s1
InChIKeyUUADINDHQXJYJT-WAIKUNEKSA-N
MW422.44 g/mol
LogP3.53
Rot. Bonds6

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one (PubChem CID 10960814) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one
PubChem CID10960814
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one
SMILESC[C@@H](n1ccc(-c2ccccc2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N4O2/c1-16(29-10-9-18(11-22(29)30)17-5-3-2-4-6-17)23(31,13-28-15-26-14-27-28)20-8-7-19(24)12-21(20)25/h2-12,14-16,31H,13H2,1H3/t16-,23-/m1/s1
InChIKeyUUADINDHQXJYJT-WAIKUNEKSA-N
XLogP3.53
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one?
The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one (CID 10960814) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one.
What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one?
The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one is C[C@@H](n1ccc(-c2ccccc2)cc1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one?
The InChIKey is UUADINDHQXJYJT-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-16(29-10-9-18(11-22(29)30)17-5-3-2-4-6-17)23(31,13-28-15-26-14-27-28)20-8-7-19(24)12-21(20)25/h2-12,14-16,31H,13H2,1H3/t16-,23-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one?
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one has a molecular weight of 422.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-phenylpyridin-2-one is sourced from PubChem (CID 10960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).