(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine

C16H25FN2O2S — CID 98785267

IUPAC(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)10-9-16(13)18-12(2)14-5-7-15(17)8-6-14/h5-8,12-13,16,18H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyNCSXDRDCLVIDEI-IOASZLSFSA-N
MW328.45 g/mol
LogP2.54
Rot. Bonds5

About (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine

(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 98785267) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID98785267
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)10-9-16(13)18-12(2)14-5-7-15(17)8-6-14/h5-8,12-13,16,18H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeyNCSXDRDCLVIDEI-IOASZLSFSA-N
XLogP2.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine (CID 98785267) is (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine is CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is NCSXDRDCLVIDEI-IOASZLSFSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)10-9-16(13)18-12(2)14-5-7-15(17)8-6-14/h5-8,12-13,16,18H,4,9-11H2,1-3H3/t12-,13-,16+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine has a molecular weight of 328.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 98785267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).