3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

C19H21F2NO2S — CID 50970406

IUPAC3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCc2ccc(F)cc2F)C[C@H]1O
InChIInChI=1S/C19H21F2NO2S/c1-12-7-9-25-19(12)15-6-8-22(11-17(15)23)18(24)5-3-13-2-4-14(20)10-16(13)21/h2,4,7,9-10,15,17,23H,3,5-6,8,11H2,1H3/t15-,17-/m1/s1
InChIKeyRUUMRXMJOZYEPZ-NVXWUHKLSA-N
MW365.45 g/mol
LogP3.64
Rot. Bonds4

About 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 50970406) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
PubChem CID50970406
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccsc1[C@@H]1CCN(C(=O)CCc2ccc(F)cc2F)C[C@H]1O
InChIInChI=1S/C19H21F2NO2S/c1-12-7-9-25-19(12)15-6-8-22(11-17(15)23)18(24)5-3-13-2-4-14(20)10-16(13)21/h2,4,7,9-10,15,17,23H,3,5-6,8,11H2,1H3/t15-,17-/m1/s1
InChIKeyRUUMRXMJOZYEPZ-NVXWUHKLSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one (CID 50970406) is 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is Cc1ccsc1[C@@H]1CCN(C(=O)CCc2ccc(F)cc2F)C[C@H]1O.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RUUMRXMJOZYEPZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-12-7-9-25-19(12)15-6-8-22(11-17(15)23)18(24)5-3-13-2-4-14(20)10-16(13)21/h2,4,7,9-10,15,17,23H,3,5-6,8,11H2,1H3/t15-,17-/m1/s1.
What are the key properties of 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one?
3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 365.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 50970406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).