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

C16H25FN2O2S — CID 124859555

IUPAC(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1N[C@H](C)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyCMUMLKZWEPGZEK-XJKCOSOUSA-N
MW328.45 g/mol
LogP2.54
Rot. Bonds5

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

(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine (PubChem CID 124859555) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
PubChem CID124859555
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name(3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1N[C@H](C)c1cccc(F)c1
InChIInChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13-,16-/m1/s1
InChIKeyCMUMLKZWEPGZEK-XJKCOSOUSA-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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Related Compounds

(3R,4S)-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-ethyl-1-methylsulfonylpiperidin-4-amine
CID 97026773
(3R,4S)-3-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine
CID 98785267
2-ethyl-N-[(1S)-1-(3-fluorophenyl)ethyl]cyclohexan-1-amine
CID 81364942
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
2-(aminomethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]cyclopentan-1-amine
CID 81364867
N-[1-(3-fluorophenyl)ethyl]-2-propylcyclopropan-1-amine
CID 115892229
(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanal
CID 59780705
cyclopropyl-[(3S,4R)-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-methylpiperidin-1-yl]methanone
CID 96513320
(4S,5R)-5-methyl-1-methylsulfonyl-N-[(1S)-1-phenylethyl]azepan-4-amine
CID 169045175
3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
cyclopropyl-[4-[1-(3,4-difluorophenyl)ethylamino]-3-ethylpiperidin-1-yl]methanone
CID 71927640
N-[1-(3-fluorophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 115708819

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine (CID 124859555) is (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine is CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1N[C@H](C)c1cccc(F)c1.
What is the InChIKey of (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
The InChIKey is CMUMLKZWEPGZEK-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-4-13-11-19(22(3,20)21)9-8-16(13)18-12(2)14-6-5-7-15(17)10-14/h5-7,10,12-13,16,18H,4,8-9,11H2,1-3H3/t12-,13-,16-/m1/s1.
What are the key properties of (3R,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine?
(3R,4R)-3-ethyl-N-[(1R)-1-(3-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,4R)-3-ethyl-N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 124859555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).