(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone

C17H20FN3OS — CID 124873903

IUPAC(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone
SMILESCSc1cccc(F)c1C(=O)N1CC[C@@H](C)[C@@H](n2ccnc2)C1
InChIInChI=1S/C17H20FN3OS/c1-12-6-8-20(10-14(12)21-9-7-19-11-21)17(22)16-13(18)4-3-5-15(16)23-2/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3/t12-,14+/m1/s1
InChIKeyTUUCLZSXJBYQHM-OCCSQVGLSA-N
MW333.43 g/mol
LogP3.47
Rot. Bonds3

About (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone

(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone (PubChem CID 124873903) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone
PubChem CID124873903
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone
SMILESCSc1cccc(F)c1C(=O)N1CC[C@@H](C)[C@@H](n2ccnc2)C1
InChIInChI=1S/C17H20FN3OS/c1-12-6-8-20(10-14(12)21-9-7-19-11-21)17(22)16-13(18)4-3-5-15(16)23-2/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3/t12-,14+/m1/s1
InChIKeyTUUCLZSXJBYQHM-OCCSQVGLSA-N
XLogP3.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone (CID 124873903) is (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone is CSc1cccc(F)c1C(=O)N1CC[C@@H](C)[C@@H](n2ccnc2)C1.
What is the InChIKey of (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone?
The InChIKey is TUUCLZSXJBYQHM-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-12-6-8-20(10-14(12)21-9-7-19-11-21)17(22)16-13(18)4-3-5-15(16)23-2/h3-5,7,9,11-12,14H,6,8,10H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone?
(2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone has a molecular weight of 333.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-methylsulfanylphenyl)-[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 124873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).