(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate

C25H25FN4O4 — CID 67394652

IUPAC(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
SMILESO=C(NCCC1CCN(c2cccc(-c3ccc(F)cc3)n2)CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25FN4O4/c26-20-6-4-19(5-7-20)23-2-1-3-24(28-23)29-16-13-18(14-17-29)12-15-27-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,18H,12-17H2,(H,27,31)
InChIKeyHESLMYKRXFWTSF-UHFFFAOYSA-N
MW464.50 g/mol
LogP5.19
Rot. Bonds7

About (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate

(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate (PubChem CID 67394652) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
PubChem CID67394652
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
SMILESO=C(NCCC1CCN(c2cccc(-c3ccc(F)cc3)n2)CC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25FN4O4/c26-20-6-4-19(5-7-20)23-2-1-3-24(28-23)29-16-13-18(14-17-29)12-15-27-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,18H,12-17H2,(H,27,31)
InChIKeyHESLMYKRXFWTSF-UHFFFAOYSA-N
XLogP5.19
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate (CID 67394652) is (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate is O=C(NCCC1CCN(c2cccc(-c3ccc(F)cc3)n2)CC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
The InChIKey is HESLMYKRXFWTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-20-6-4-19(5-7-20)23-2-1-3-24(28-23)29-16-13-18(14-17-29)12-15-27-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,18H,12-17H2,(H,27,31).
What are the key properties of (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate?
(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate has a molecular weight of 464.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 67394652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).