[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate

C27H29FN2O4 — CID 90735872

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12
InChIInChI=1S/C27H29FN2O4/c1-27(2,3)34-26(32)29-23-11-12-24(22-10-6-5-9-21(22)23)33-25(31)18-15-19(28)17-20(16-18)30-13-7-4-8-14-30/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3,(H,29,32)
InChIKeySDSMBAPFOBKLBO-UHFFFAOYSA-N
MW464.54 g/mol
LogP6.54
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate (PubChem CID 90735872) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate
PubChem CID90735872
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12
InChIInChI=1S/C27H29FN2O4/c1-27(2,3)34-26(32)29-23-11-12-24(22-10-6-5-9-21(22)23)33-25(31)18-15-19(28)17-20(16-18)30-13-7-4-8-14-30/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3,(H,29,32)
InChIKeySDSMBAPFOBKLBO-UHFFFAOYSA-N
XLogP6.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate (CID 90735872) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate is CC(C)(C)OC(=O)Nc1ccc(OC(=O)c2cc(F)cc(N3CCCCC3)c2)c2ccccc12.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate?
The InChIKey is SDSMBAPFOBKLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-27(2,3)34-26(32)29-23-11-12-24(22-10-6-5-9-21(22)23)33-25(31)18-15-19(28)17-20(16-18)30-13-7-4-8-14-30/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3,(H,29,32).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate has a molecular weight of 464.54 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate is sourced from PubChem (CID 90735872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).