[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone

C28H43FN6O4 — CID 134570216

IUPAC[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCOCCCCc1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H43FN6O4/c1-20(2)19-34(22-16-21(17-30-18-22)27(36)33-11-14-39-15-12-33)28(37)26-25(10-6-7-13-38-3)35(32-31-26)24-9-5-4-8-23(24)29/h4-5,8-9,20-22,28,30,37H,6-7,10-19H2,1-3H3/t21-,22+,28?/m1/s1
InChIKeyUUXAUERYNUXLFJ-YDOMFUIGSA-N
MW546.69 g/mol
LogP2.16
Rot. Bonds12

About [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone

[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 134570216) has the molecular formula C28H43FN6O4 and a molecular weight of 546.69 g/mol. Its IUPAC name is [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID134570216
Molecular FormulaC28H43FN6O4
Molecular Weight546.69 g/mol
Exact Mass546.33
IUPAC Name[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCOCCCCc1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F
InChIInChI=1S/C28H43FN6O4/c1-20(2)19-34(22-16-21(17-30-18-22)27(36)33-11-14-39-15-12-33)28(37)26-25(10-6-7-13-38-3)35(32-31-26)24-9-5-4-8-23(24)29/h4-5,8-9,20-22,28,30,37H,6-7,10-19H2,1-3H3/t21-,22+,28?/m1/s1
InChIKeyUUXAUERYNUXLFJ-YDOMFUIGSA-N
XLogP2.16
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone (CID 134570216) is [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone is COCCCCc1c(C(O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1F.
What is the InChIKey of [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is UUXAUERYNUXLFJ-YDOMFUIGSA-N. The full InChI is InChI=1S/C28H43FN6O4/c1-20(2)19-34(22-16-21(17-30-18-22)27(36)33-11-14-39-15-12-33)28(37)26-25(10-6-7-13-38-3)35(32-31-26)24-9-5-4-8-23(24)29/h4-5,8-9,20-22,28,30,37H,6-7,10-19H2,1-3H3/t21-,22+,28?/m1/s1.
What are the key properties of [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone?
[(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 546.69 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134570216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).