2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide

C18H24FN5O2 — CID 97446022

IUPAC2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESC[C@@H]1CN([C@@H](C)c2nc(CC(N)=O)nn2-c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C18H24FN5O2/c1-11-9-23(10-12(2)26-11)13(3)18-21-17(8-16(20)25)22-24(18)15-6-4-14(19)5-7-15/h4-7,11-13H,8-10H2,1-3H3,(H2,20,25)/t11-,12+,13-/m0/s1
InChIKeyFZEFQWGBTKCGRE-XQQFMLRXSA-N
MW361.42 g/mol
LogP1.60
Rot. Bonds5

About 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide

2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 97446022) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID97446022
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
SMILESC[C@@H]1CN([C@@H](C)c2nc(CC(N)=O)nn2-c2ccc(F)cc2)C[C@H](C)O1
InChIInChI=1S/C18H24FN5O2/c1-11-9-23(10-12(2)26-11)13(3)18-21-17(8-16(20)25)22-24(18)15-6-4-14(19)5-7-15/h4-7,11-13H,8-10H2,1-3H3,(H2,20,25)/t11-,12+,13-/m0/s1
InChIKeyFZEFQWGBTKCGRE-XQQFMLRXSA-N
XLogP1.60
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide (CID 97446022) is 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide is C[C@@H]1CN([C@@H](C)c2nc(CC(N)=O)nn2-c2ccc(F)cc2)C[C@H](C)O1.
What is the InChIKey of 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is FZEFQWGBTKCGRE-XQQFMLRXSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-11-9-23(10-12(2)26-11)13(3)18-21-17(8-16(20)25)22-24(18)15-6-4-14(19)5-7-15/h4-7,11-13H,8-10H2,1-3H3,(H2,20,25)/t11-,12+,13-/m0/s1.
What are the key properties of 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 361.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 97446022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).