(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine

C21H27FN2S — CID 70202617

IUPAC(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
SMILESCC(C)Sc1ccc(F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
InChIInChI=1S/C21H27FN2S/c1-15(2)25-20-11-10-18(22)13-17(20)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,23-24H,6,9,12,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyZHLHOQUTZLLSIG-TZIWHRDSSA-N
MW358.53 g/mol
LogP4.91
Rot. Bonds6

About (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine

(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine (PubChem CID 70202617) has the molecular formula C21H27FN2S and a molecular weight of 358.53 g/mol. Its IUPAC name is (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
PubChem CID70202617
Molecular FormulaC21H27FN2S
Molecular Weight358.53 g/mol
Exact Mass358.19
IUPAC Name(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
SMILESCC(C)Sc1ccc(F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1
InChIInChI=1S/C21H27FN2S/c1-15(2)25-20-11-10-18(22)13-17(20)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,23-24H,6,9,12,14H2,1-2H3/t19-,21-/m1/s1
InChIKeyZHLHOQUTZLLSIG-TZIWHRDSSA-N
XLogP4.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine with MolForge

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Related Compounds

Methiothepin
CID 4106
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
[5-(4-Methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
CID 52942381
10-Piperazino-10,11-dihydrodibenzo-[b,f]thiepin
CID 199699
(-)-Metitepine
CID 969502
1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590703
1-benzyl-N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
CID 142590729
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 142590731
(3R,5S)-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3,5-dimethylpiperazine
CID 142590736
N-benzyl-1-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]piperidin-4-amine
CID 155769422
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine (CID 70202617) is (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine is CC(C)Sc1ccc(F)cc1CN[C@@H]1CCCN[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine?
The InChIKey is ZHLHOQUTZLLSIG-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H27FN2S/c1-15(2)25-20-11-10-18(22)13-17(20)14-24-19-9-6-12-23-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,23-24H,6,9,12,14H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine?
(2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine has a molecular weight of 358.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(5-fluoro-2-propan-2-ylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 70202617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).