(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one

C16H21F2NO3S — CID 59280128

IUPAC(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H21F2NO3S/c1-11(20)7-16(13-8-14(17)10-15(18)9-13)12-3-5-19(6-4-12)23(2,21)22/h8-10,12,16H,3-7H2,1-2H3/t16-/m1/s1
InChIKeyDETXBWCBZPTVSD-MRXNPFEDSA-N
MW345.41 g/mol
LogP2.70
Rot. Bonds5

About (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one

(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one (PubChem CID 59280128) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one.

Molecular Properties

Compound Name(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
PubChem CID59280128
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one
SMILESCC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H21F2NO3S/c1-11(20)7-16(13-8-14(17)10-15(18)9-13)12-3-5-19(6-4-12)23(2,21)22/h8-10,12,16H,3-7H2,1-2H3/t16-/m1/s1
InChIKeyDETXBWCBZPTVSD-MRXNPFEDSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The IUPAC name of (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one (CID 59280128) is (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one.
What is the SMILES notation for (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The canonical SMILES for (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one is CC(=O)C[C@@H](c1cc(F)cc(F)c1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
The InChIKey is DETXBWCBZPTVSD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-11(20)7-16(13-8-14(17)10-15(18)9-13)12-3-5-19(6-4-12)23(2,21)22/h8-10,12,16H,3-7H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one?
(4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one has a molecular weight of 345.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-difluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)butan-2-one is sourced from PubChem (CID 59280128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).