1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one

C23H23FN4O2 — CID 118054315

IUPAC1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one
SMILESCc1cc(-c2cc(F)ccn2)c(C)cc1COc1c(C)cccc1-n1[nH]n(C)c1=O
InChIInChI=1S/C23H23FN4O2/c1-14-6-5-7-21(28-23(29)27(4)26-28)22(14)30-13-17-10-16(3)19(11-15(17)2)20-12-18(24)8-9-25-20/h5-12,26H,13H2,1-4H3
InChIKeyYNGJAMBCEMBRKH-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.21
Rot. Bonds5

About 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one

1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one (PubChem CID 118054315) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one.

Molecular Properties

Compound Name1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one
PubChem CID118054315
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one
SMILESCc1cc(-c2cc(F)ccn2)c(C)cc1COc1c(C)cccc1-n1[nH]n(C)c1=O
InChIInChI=1S/C23H23FN4O2/c1-14-6-5-7-21(28-23(29)27(4)26-28)22(14)30-13-17-10-16(3)19(11-15(17)2)20-12-18(24)8-9-25-20/h5-12,26H,13H2,1-4H3
InChIKeyYNGJAMBCEMBRKH-UHFFFAOYSA-N
XLogP4.21
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one?
The IUPAC name of 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one (CID 118054315) is 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one.
What is the SMILES notation for 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one?
The canonical SMILES for 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one is Cc1cc(-c2cc(F)ccn2)c(C)cc1COc1c(C)cccc1-n1[nH]n(C)c1=O.
What is the InChIKey of 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one?
The InChIKey is YNGJAMBCEMBRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14-6-5-7-21(28-23(29)27(4)26-28)22(14)30-13-17-10-16(3)19(11-15(17)2)20-12-18(24)8-9-25-20/h5-12,26H,13H2,1-4H3.
What are the key properties of 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one?
1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one has a molecular weight of 406.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(4-fluoro-2-pyridinyl)-2,5-dimethylphenyl]methoxy]-3-methylphenyl]-3-methyltriazetidin-4-one is sourced from PubChem (CID 118054315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).