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

C25H23FN4O2S — CID 46903156

IUPAC[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C25H23FN4O2S/c1-16-4-6-18(7-5-16)21-13-22(23(31)15-29(21)25(32)24-3-2-12-33-24)30-14-20(27-28-30)17-8-10-19(26)11-9-17/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyMUPLNJOIZYRIEH-VJBWXMMDSA-N
MW462.55 g/mol
LogP4.64
Rot. Bonds4

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

[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46903156) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID46903156
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2C(=O)c2cccs2)cc1
InChIInChI=1S/C25H23FN4O2S/c1-16-4-6-18(7-5-16)21-13-22(23(31)15-29(21)25(32)24-3-2-12-33-24)30-14-20(27-28-30)17-8-10-19(26)11-9-17/h2-12,14,21-23,31H,13,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyMUPLNJOIZYRIEH-VJBWXMMDSA-N
XLogP4.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone (CID 46903156) is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)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-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is Cc1ccc([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-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MUPLNJOIZYRIEH-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-16-4-6-18(7-5-16)21-13-22(23(31)15-29(21)25(32)24-3-2-12-33-24)30-14-20(27-28-30)17-8-10-19(26)11-9-17/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-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 462.55 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)piperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46903156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).