(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

C25H25FN4O2S — CID 46902593

IUPAC(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C25H25FN4O2S/c1-32-20-10-6-18(7-11-20)23-13-24(25(31)16-29(23)14-21-3-2-12-33-21)30-15-22(27-28-30)17-4-8-19(26)9-5-17/h2-12,15,23-25,31H,13-14,16H2,1H3/t23-,24+,25+/m1/s1
InChIKeyMBSGTVZSCSNPDE-DSITVLBTSA-N
MW464.57 g/mol
LogP4.70
Rot. Bonds6

About (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol

(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (PubChem CID 46902593) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
PubChem CID46902593
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC Name(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol
SMILESCOc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1
InChIInChI=1S/C25H25FN4O2S/c1-32-20-10-6-18(7-11-20)23-13-24(25(31)16-29(23)14-21-3-2-12-33-21)30-15-22(27-28-30)17-4-8-19(26)9-5-17/h2-12,15,23-25,31H,13-14,16H2,1H3/t23-,24+,25+/m1/s1
InChIKeyMBSGTVZSCSNPDE-DSITVLBTSA-N
XLogP4.70
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The IUPAC name of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol (CID 46902593) is (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The canonical SMILES for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is COc1ccc([C@H]2C[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@@H](O)CN2Cc2cccs2)cc1.
What is the InChIKey of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
The InChIKey is MBSGTVZSCSNPDE-DSITVLBTSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-32-20-10-6-18(7-11-20)23-13-24(25(31)16-29(23)14-21-3-2-12-33-21)30-15-22(27-28-30)17-4-8-19(26)9-5-17/h2-12,15,23-25,31H,13-14,16H2,1H3/t23-,24+,25+/m1/s1.
What are the key properties of (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol?
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol has a molecular weight of 464.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-6-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)piperidin-3-ol is sourced from PubChem (CID 46902593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).