[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

C25H23FN4O3S — CID 53240029

IUPAC[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-33-19-10-6-17(7-11-19)21-13-22(23(31)15-29(21)25(32)24-3-2-12-34-24)30-14-20(27-28-30)16-4-8-18(26)9-5-16/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyYINQEOZMVIHPFU-VJBWXMMDSA-N
MW478.55 g/mol
LogP4.34
Rot. Bonds5

About [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone

[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 53240029) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID53240029
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C25H23FN4O3S/c1-33-19-10-6-17(7-11-19)21-13-22(23(31)15-29(21)25(32)24-3-2-12-34-24)30-14-20(27-28-30)16-4-8-18(26)9-5-16/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyYINQEOZMVIHPFU-VJBWXMMDSA-N
XLogP4.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46902542
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
CID 46902593
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902620
(2R,4S,5S)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902727
cyclohexyl-[(2R,4R,5R)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903079
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903156
1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
CID 46903171
[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 46903185
[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903202
(2R,4R,5R)-5-(4-cyclopropyltriazol-1-yl)-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-4-ol
CID 46902622
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 46903149
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903169

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 53240029) is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is COc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1.
What is the InChIKey of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YINQEOZMVIHPFU-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-33-19-10-6-17(7-11-19)21-13-22(23(31)15-29(21)25(32)24-3-2-12-34-24)30-14-20(27-28-30)16-4-8-18(26)9-5-16/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22+,23+/m1/s1.
What are the key properties of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 478.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 53240029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).