3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one

C16H17ClF2N2O — CID 155956396

IUPAC3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(CNC(C)Cc2c(F)ccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClF2N2O/c1-9-5-11(16(22)21-7-9)8-20-10(2)6-12-14(18)4-3-13(17)15(12)19/h3-5,7,10,20H,6,8H2,1-2H3,(H,21,22)
InChIKeyNXUXIHCEHNADKN-UHFFFAOYSA-N
MW326.77 g/mol
LogP3.34
Rot. Bonds5

About 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one

3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one (PubChem CID 155956396) has the molecular formula C16H17ClF2N2O and a molecular weight of 326.77 g/mol. Its IUPAC name is 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one
PubChem CID155956396
Molecular FormulaC16H17ClF2N2O
Molecular Weight326.77 g/mol
Exact Mass326.10
IUPAC Name3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one
SMILESCc1c[nH]c(=O)c(CNC(C)Cc2c(F)ccc(Cl)c2F)c1
InChIInChI=1S/C16H17ClF2N2O/c1-9-5-11(16(22)21-7-9)8-20-10(2)6-12-14(18)4-3-13(17)15(12)19/h3-5,7,10,20H,6,8H2,1-2H3,(H,21,22)
InChIKeyNXUXIHCEHNADKN-UHFFFAOYSA-N
XLogP3.34
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one (CID 155956396) is 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one is Cc1c[nH]c(=O)c(CNC(C)Cc2c(F)ccc(Cl)c2F)c1.
What is the InChIKey of 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one?
The InChIKey is NXUXIHCEHNADKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O/c1-9-5-11(16(22)21-7-9)8-20-10(2)6-12-14(18)4-3-13(17)15(12)19/h3-5,7,10,20H,6,8H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one?
3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one has a molecular weight of 326.77 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chloro-2,6-difluorophenyl)propan-2-ylamino]methyl]-5-methyl-1H-pyridin-2-one is sourced from PubChem (CID 155956396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).