2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

C20H20F2N4O — CID 95558845

IUPAC2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H20F2N4O/c21-17-9-8-14(11-18(17)22)13-25-20(27)26(16-6-2-1-3-7-16)19(24-25)15-5-4-10-23-12-15/h1-3,6-9,11,15,23H,4-5,10,12-13H2/t15-/m0/s1
InChIKeyLWDICIQWXDVQKB-HNNXBMFYSA-N
MW370.40 g/mol
LogP2.83
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one

2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 95558845) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID95558845
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccc(F)c(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1
InChIInChI=1S/C20H20F2N4O/c21-17-9-8-14(11-18(17)22)13-25-20(27)26(16-6-2-1-3-7-16)19(24-25)15-5-4-10-23-12-15/h1-3,6-9,11,15,23H,4-5,10,12-13H2/t15-/m0/s1
InChIKeyLWDICIQWXDVQKB-HNNXBMFYSA-N
XLogP2.83
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one (CID 95558845) is 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is O=c1n(Cc2ccc(F)c(F)c2)nc([C@H]2CCCNC2)n1-c1ccccc1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is LWDICIQWXDVQKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-17-9-8-14(11-18(17)22)13-25-20(27)26(16-6-2-1-3-7-16)19(24-25)15-5-4-10-23-12-15/h1-3,6-9,11,15,23H,4-5,10,12-13H2/t15-/m0/s1.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one?
2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 370.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95558845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).