(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one

C17H21FN4O2 — CID 129342102

IUPAC(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
SMILESC[C@@H](CC(=O)N1CCO[C@@H](c2nncn2C)C1)c1cccc(F)c1
InChIInChI=1S/C17H21FN4O2/c1-12(13-4-3-5-14(18)9-13)8-16(23)22-6-7-24-15(10-22)17-20-19-11-21(17)2/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyZVTKSYGVCNSTNC-SWLSCSKDSA-N
MW332.38 g/mol
LogP2.05
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one

(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one (PubChem CID 129342102) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
PubChem CID129342102
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
SMILESC[C@@H](CC(=O)N1CCO[C@@H](c2nncn2C)C1)c1cccc(F)c1
InChIInChI=1S/C17H21FN4O2/c1-12(13-4-3-5-14(18)9-13)8-16(23)22-6-7-24-15(10-22)17-20-19-11-21(17)2/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyZVTKSYGVCNSTNC-SWLSCSKDSA-N
XLogP2.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-fluorophenoxy)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-1-one
CID 129338960
(2S)-2-cyclopropyl-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]-2-phenylethanone
CID 129328732
(2R)-N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
CID 129329934
1-[2-(2-fluorophenyl)morpholin-4-yl]-3-phenylbutan-1-one
CID 110609357
(5-fluoro-1-benzofuran-2-yl)-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 128997708
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129342128
2-(2-chlorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 128974587
3-(4-fluorophenyl)-1-[2-(2-fluorophenyl)morpholin-4-yl]butan-1-one
CID 110619636
1-[2-(4-chlorophenyl)morpholin-4-yl]-3-phenylbutan-1-one
CID 110609478
(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
CID 129328598
1-[2-(3-fluorophenyl)morpholin-4-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 136511968
(2S)-2-cyclopropyl-1-[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]-2-phenylethanone
CID 129334593

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one (CID 129342102) is (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one is C[C@@H](CC(=O)N1CCO[C@@H](c2nncn2C)C1)c1cccc(F)c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The InChIKey is ZVTKSYGVCNSTNC-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-12(13-4-3-5-14(18)9-13)8-16(23)22-6-7-24-15(10-22)17-20-19-11-21(17)2/h3-5,9,11-12,15H,6-8,10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
(3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one has a molecular weight of 332.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 129342102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).