[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C24H27FN4O2 — CID 127027859

IUPAC[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIInChI=1S/C24H27FN4O2/c1-16-4-9-23(29-26-10-11-27-29)21(12-16)24(30)28-14-19(6-5-18(28)3)15-31-20-7-8-22(25)17(2)13-20/h4,7-13,18-19H,5-6,14-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyVSLUJTNAZDNCRC-MOPGFXCFSA-N
MW422.50 g/mol
LogP4.34
Rot. Bonds5

About [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 127027859) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID127027859
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIInChI=1S/C24H27FN4O2/c1-16-4-9-23(29-26-10-11-27-29)21(12-16)24(30)28-14-19(6-5-18(28)3)15-31-20-7-8-22(25)17(2)13-20/h4,7-13,18-19H,5-6,14-15H2,1-3H3/t18-,19+/m1/s1
InChIKeyVSLUJTNAZDNCRC-MOPGFXCFSA-N
XLogP4.34
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 127027859) is [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is VSLUJTNAZDNCRC-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-4-9-23(29-26-10-11-27-29)21(12-16)24(30)28-14-19(6-5-18(28)3)15-31-20-7-8-22(25)17(2)13-20/h4,7-13,18-19H,5-6,14-15H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 422.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(4-fluoro-3-methylphenoxy)methyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 127027859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).