[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol

C23H24ClFN2OS — CID 42302579

IUPAC[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2nc(-c3ccc(F)cc3)cs2)C1
InChIInChI=1S/C23H24ClFN2OS/c24-19-4-1-3-17(11-19)12-23(16-28)9-2-10-27(15-23)13-22-26-21(14-29-22)18-5-7-20(25)8-6-18/h1,3-8,11,14,28H,2,9-10,12-13,15-16H2/t23-/m0/s1
InChIKeyLRWVCSHHXZZASV-QHCPKHFHSA-N
MW430.98 g/mol
LogP5.42
Rot. Bonds6

About [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol

[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol (PubChem CID 42302579) has the molecular formula C23H24ClFN2OS and a molecular weight of 430.98 g/mol. Its IUPAC name is [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
PubChem CID42302579
Molecular FormulaC23H24ClFN2OS
Molecular Weight430.98 g/mol
Exact Mass430.13
IUPAC Name[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2nc(-c3ccc(F)cc3)cs2)C1
InChIInChI=1S/C23H24ClFN2OS/c24-19-4-1-3-17(11-19)12-23(16-28)9-2-10-27(15-23)13-22-26-21(14-29-22)18-5-7-20(25)8-6-18/h1,3-8,11,14,28H,2,9-10,12-13,15-16H2/t23-/m0/s1
InChIKeyLRWVCSHHXZZASV-QHCPKHFHSA-N
XLogP5.42
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098
[(3R)-3-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
CID 42291689
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 45185678
N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
CID 45176927
[(3R)-3-[(3-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidin-3-yl]methanol
CID 25458139
[3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanol
CID 45219253
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
[(3S)-3-[(4-fluorophenyl)methyl]-1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 42189124
1-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 137345365

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol (CID 42302579) is [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol is OC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2nc(-c3ccc(F)cc3)cs2)C1.
What is the InChIKey of [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol?
The InChIKey is LRWVCSHHXZZASV-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24ClFN2OS/c24-19-4-1-3-17(11-19)12-23(16-28)9-2-10-27(15-23)13-22-26-21(14-29-22)18-5-7-20(25)8-6-18/h1,3-8,11,14,28H,2,9-10,12-13,15-16H2/t23-/m0/s1.
What are the key properties of [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol?
[(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol has a molecular weight of 430.98 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-chlorophenyl)methyl]-1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 42302579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).