1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one

C17H21F2N5O2 — CID 45251093

IUPAC1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one
SMILESCc1nc(CNCC2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)n[nH]1
InChIInChI=1S/C17H21F2N5O2/c1-11-21-15(23-22-11)8-20-10-17(26)5-2-6-24(16(17)25)9-12-3-4-13(18)14(19)7-12/h3-4,7,20,26H,2,5-6,8-10H2,1H3,(H,21,22,23)
InChIKeyZZFAXRBQDQVNIG-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.03
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one

1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one (PubChem CID 45251093) has the molecular formula C17H21F2N5O2 and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one
PubChem CID45251093
Molecular FormulaC17H21F2N5O2
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one
SMILESCc1nc(CNCC2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)n[nH]1
InChIInChI=1S/C17H21F2N5O2/c1-11-21-15(23-22-11)8-20-10-17(26)5-2-6-24(16(17)25)9-12-3-4-13(18)14(19)7-12/h3-4,7,20,26H,2,5-6,8-10H2,1H3,(H,21,22,23)
InChIKeyZZFAXRBQDQVNIG-UHFFFAOYSA-N
XLogP1.03
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one (CID 45251093) is 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one is Cc1nc(CNCC2(O)CCCN(Cc3ccc(F)c(F)c3)C2=O)n[nH]1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is ZZFAXRBQDQVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2/c1-11-21-15(23-22-11)8-20-10-17(26)5-2-6-24(16(17)25)9-12-3-4-13(18)14(19)7-12/h3-4,7,20,26H,2,5-6,8-10H2,1H3,(H,21,22,23).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 365.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 45251093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).