(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

C18H22FN3OS — CID 50950638

IUPAC(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCCSc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C18H22FN3OS/c1-2-24-18-20-9-13(10-21-18)11-22-8-7-16(17(23)12-22)14-3-5-15(19)6-4-14/h3-6,9-10,16-17,23H,2,7-8,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyDTIQNWGKTSCNEP-DLBZAZTESA-N
MW347.46 g/mol
LogP3.08
Rot. Bonds5

About (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (PubChem CID 50950638) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
PubChem CID50950638
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCCSc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1
InChIInChI=1S/C18H22FN3OS/c1-2-24-18-20-9-13(10-21-18)11-22-8-7-16(17(23)12-22)14-3-5-15(19)6-4-14/h3-6,9-10,16-17,23H,2,7-8,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyDTIQNWGKTSCNEP-DLBZAZTESA-N
XLogP3.08
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (CID 50950638) is (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is CCSc1ncc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)cn1.
What is the InChIKey of (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The InChIKey is DTIQNWGKTSCNEP-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-2-24-18-20-9-13(10-21-18)11-22-8-7-16(17(23)12-22)14-3-5-15(19)6-4-14/h3-6,9-10,16-17,23H,2,7-8,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
(3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol has a molecular weight of 347.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is sourced from PubChem (CID 50950638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).