[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol

C27H32ClFN2O2S — CID 21346378

IUPAC[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccc(Cl)cc4)C[C@@H]3CO)c2c1
InChIInChI=1S/C27H32ClFN2O2S/c1-33-22-5-9-27-25(16-22)24(10-12-30-27)26(29)8-2-19-11-13-31(17-20(19)18-32)14-15-34-23-6-3-21(28)4-7-23/h3-7,9-10,12,16,19-20,26,32H,2,8,11,13-15,17-18H2,1H3/t19-,20-,26-/m1/s1
InChIKeyWJJQITQMDVSVTE-XMERXJNXSA-N
MW503.08 g/mol
LogP6.41
Rot. Bonds10

About [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol

[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (PubChem CID 21346378) has the molecular formula C27H32ClFN2O2S and a molecular weight of 503.08 g/mol. Its IUPAC name is [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
PubChem CID21346378
Molecular FormulaC27H32ClFN2O2S
Molecular Weight503.08 g/mol
Exact Mass502.19
IUPAC Name[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccc(Cl)cc4)C[C@@H]3CO)c2c1
InChIInChI=1S/C27H32ClFN2O2S/c1-33-22-5-9-27-25(16-22)24(10-12-30-27)26(29)8-2-19-11-13-31(17-20(19)18-32)14-15-34-23-6-3-21(28)4-7-23/h3-7,9-10,12,16,19-20,26,32H,2,8,11,13-15,17-18H2,1H3/t19-,20-,26-/m1/s1
InChIKeyWJJQITQMDVSVTE-XMERXJNXSA-N
XLogP6.41
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]methanol
CID 21346374
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol
CID 21346395
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70174946
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol
CID 21346442
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70174350
2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1-methylpyrrol-3-yl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175004
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]methanol
CID 21346413
(1R)-3-[(3R,4R)-1-[2-(2-fluorophenyl)sulfanylethyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346457
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175881
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 69355497
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-5-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21346715

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol (CID 21346378) is [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4ccc(Cl)cc4)C[C@@H]3CO)c2c1.
What is the InChIKey of [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
The InChIKey is WJJQITQMDVSVTE-XMERXJNXSA-N. The full InChI is InChI=1S/C27H32ClFN2O2S/c1-33-22-5-9-27-25(16-22)24(10-12-30-27)26(29)8-2-19-11-13-31(17-20(19)18-32)14-15-34-23-6-3-21(28)4-7-23/h3-7,9-10,12,16,19-20,26,32H,2,8,11,13-15,17-18H2,1H3/t19-,20-,26-/m1/s1.
What are the key properties of [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol?
[(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol has a molecular weight of 503.08 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-(4-chlorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).