1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione

C25H36FN3O5S — CID 148703452

IUPAC1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCCCCS(=O)(=O)CC2(c3ccc(F)c(OCC4CC4)c3)CCNCC2)C(=O)N1
InChIInChI=1S/C25H36FN3O5S/c26-21-7-6-20(16-22(21)34-17-19-4-5-19)25(9-11-27-12-10-25)18-35(32,33)15-3-1-2-13-29-14-8-23(30)28-24(29)31/h6-7,16,19,27H,1-5,8-15,17-18H2,(H,28,30,31)
InChIKeyNVUVCVSRHYURSI-UHFFFAOYSA-N
MW509.64 g/mol
LogP2.76
Rot. Bonds12

About 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione

1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione (PubChem CID 148703452) has the molecular formula C25H36FN3O5S and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
PubChem CID148703452
Molecular FormulaC25H36FN3O5S
Molecular Weight509.64 g/mol
Exact Mass509.24
IUPAC Name1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCCCCS(=O)(=O)CC2(c3ccc(F)c(OCC4CC4)c3)CCNCC2)C(=O)N1
InChIInChI=1S/C25H36FN3O5S/c26-21-7-6-20(16-22(21)34-17-19-4-5-19)25(9-11-27-12-10-25)18-35(32,33)15-3-1-2-13-29-14-8-23(30)28-24(29)31/h6-7,16,19,27H,1-5,8-15,17-18H2,(H,28,30,31)
InChIKeyNVUVCVSRHYURSI-UHFFFAOYSA-N
XLogP2.76
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione (CID 148703452) is 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione is O=C1CCN(CCCCCS(=O)(=O)CC2(c3ccc(F)c(OCC4CC4)c3)CCNCC2)C(=O)N1.
What is the InChIKey of 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione?
The InChIKey is NVUVCVSRHYURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O5S/c26-21-7-6-20(16-22(21)34-17-19-4-5-19)25(9-11-27-12-10-25)18-35(32,33)15-3-1-2-13-29-14-8-23(30)28-24(29)31/h6-7,16,19,27H,1-5,8-15,17-18H2,(H,28,30,31).
What are the key properties of 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione?
1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione has a molecular weight of 509.64 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[3-(cyclopropylmethoxy)-4-fluorophenyl]piperidin-4-yl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 148703452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).