1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine

C23H37FN2S — CID 178004896

IUPAC1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
SMILESCC(C)Sc1cc(F)cc(N2CCC(CN3CCC(C(C)C)CC3)CC2)c1
InChIInChI=1S/C23H37FN2S/c1-17(2)20-7-9-25(10-8-20)16-19-5-11-26(12-6-19)22-13-21(24)14-23(15-22)27-18(3)4/h13-15,17-20H,5-12,16H2,1-4H3
InChIKeyMIEPZOGHBLDTIE-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.91
Rot. Bonds6

About 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine

1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine (PubChem CID 178004896) has the molecular formula C23H37FN2S and a molecular weight of 392.63 g/mol. Its IUPAC name is 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
PubChem CID178004896
Molecular FormulaC23H37FN2S
Molecular Weight392.63 g/mol
Exact Mass392.27
IUPAC Name1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
SMILESCC(C)Sc1cc(F)cc(N2CCC(CN3CCC(C(C)C)CC3)CC2)c1
InChIInChI=1S/C23H37FN2S/c1-17(2)20-7-9-25(10-8-20)16-19-5-11-26(12-6-19)22-13-21(24)14-23(15-22)27-18(3)4/h13-15,17-20H,5-12,16H2,1-4H3
InChIKeyMIEPZOGHBLDTIE-UHFFFAOYSA-N
XLogP5.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine?
The IUPAC name of 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine (CID 178004896) is 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine.
What is the SMILES notation for 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine?
The canonical SMILES for 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine is CC(C)Sc1cc(F)cc(N2CCC(CN3CCC(C(C)C)CC3)CC2)c1.
What is the InChIKey of 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine?
The InChIKey is MIEPZOGHBLDTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN2S/c1-17(2)20-7-9-25(10-8-20)16-19-5-11-26(12-6-19)22-13-21(24)14-23(15-22)27-18(3)4/h13-15,17-20H,5-12,16H2,1-4H3.
What are the key properties of 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine?
1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine has a molecular weight of 392.63 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-propan-2-ylsulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine is sourced from PubChem (CID 178004896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).