cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone

C27H31FN4O3 — CID 75248187

IUPACcyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CC(O)C(n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3
InChIKeyBSYFUQNCCCAEFZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.55
Rot. Bonds5

About cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone

cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 75248187) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID75248187
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Namecyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CC(O)C(n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1
InChIInChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3
InChIKeyBSYFUQNCCCAEFZ-UHFFFAOYSA-N
XLogP4.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone (CID 75248187) is cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone is COc1ccc(C2CC(O)C(n3cc(-c4ccc(F)cc4)nn3)CN2C(=O)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is BSYFUQNCCCAEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-35-22-13-9-19(10-14-22)24-15-26(33)25(17-31(24)27(34)20-5-3-2-4-6-20)32-16-23(29-30-32)18-7-11-21(28)12-8-18/h7-14,16,20,24-26,33H,2-6,15,17H2,1H3.
What are the key properties of cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone?
cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 478.57 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 75248187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).