(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate

C23H19FN2O5 — CID 55429897

IUPAC(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])C1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H19FN2O5/c24-17-8-9-20(26(29)30)21(14-17)31-23(28)16-10-12-25(13-11-16)22(27)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16H,10-13H2
InChIKeyDOAUZCDKRUOGJJ-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.34
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate

(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate (PubChem CID 55429897) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
PubChem CID55429897
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])C1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C23H19FN2O5/c24-17-8-9-20(26(29)30)21(14-17)31-23(28)16-10-12-25(13-11-16)22(27)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16H,10-13H2
InChIKeyDOAUZCDKRUOGJJ-UHFFFAOYSA-N
XLogP4.34
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate (CID 55429897) is (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate is O=C(Oc1cc(F)ccc1[N+](=O)[O-])C1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is DOAUZCDKRUOGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c24-17-8-9-20(26(29)30)21(14-17)31-23(28)16-10-12-25(13-11-16)22(27)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,14,16H,10-13H2.
What are the key properties of (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate?
(5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 55429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).