4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

C27H34FN5OS — CID 26337294

IUPAC4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESFc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H34FN5OS/c28-25-8-6-23(7-9-25)20-32-12-10-24(11-13-32)26-29-30-27(33(26)21-22-4-2-1-3-5-22)35-19-16-31-14-17-34-18-15-31/h1-9,24H,10-21H2
InChIKeyGPNXOUQJRIRISX-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.27
Rot. Bonds9

About 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 26337294) has the molecular formula C27H34FN5OS and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID26337294
Molecular FormulaC27H34FN5OS
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC Name4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESFc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H34FN5OS/c28-25-8-6-23(7-9-25)20-32-12-10-24(11-13-32)26-29-30-27(33(26)21-22-4-2-1-3-5-22)35-19-16-31-14-17-34-18-15-31/h1-9,24H,10-21H2
InChIKeyGPNXOUQJRIRISX-UHFFFAOYSA-N
XLogP4.27
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 26337294) is 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is Fc1ccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is GPNXOUQJRIRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5OS/c28-25-8-6-23(7-9-25)20-32-12-10-24(11-13-32)26-29-30-27(33(26)21-22-4-2-1-3-5-22)35-19-16-31-14-17-34-18-15-31/h1-9,24H,10-21H2.
What are the key properties of 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 495.67 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-benzyl-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 26337294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).