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

C24H21FN4O2S — CID 46903149

IUPAC[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H21FN4O2S/c25-18-10-8-16(9-11-18)19-14-29(27-26-19)21-13-20(17-5-2-1-3-6-17)28(15-22(21)30)24(31)23-7-4-12-32-23/h1-12,14,20-22,30H,13,15H2/t20-,21+,22+/m1/s1
InChIKeyIKHMGYDQJYEMFO-FSSWDIPSSA-N
MW448.52 g/mol
LogP4.34
Rot. Bonds4

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

[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46903149) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
PubChem CID46903149
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1
InChIInChI=1S/C24H21FN4O2S/c25-18-10-8-16(9-11-18)19-14-29(27-26-19)21-13-20(17-5-2-1-3-6-17)28(15-22(21)30)24(31)23-7-4-12-32-23/h1-12,14,20-22,30H,13,15H2/t20-,21+,22+/m1/s1
InChIKeyIKHMGYDQJYEMFO-FSSWDIPSSA-N
XLogP4.34
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.34
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-phenylpiperidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone (CID 46903149) is [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is IKHMGYDQJYEMFO-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c25-18-10-8-16(9-11-18)19-14-29(27-26-19)21-13-20(17-5-2-1-3-6-17)28(15-22(21)30)24(31)23-7-4-12-32-23/h1-12,14,20-22,30H,13,15H2/t20-,21+,22+/m1/s1.
What are the key properties of [(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-phenylpiperidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 448.52 g/mol, XLogP of 4.34, 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-phenylpiperidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46903149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).