(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate

C25H25FN4O4 — CID 123531411

IUPAC(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate
SMILESO=C(NCCC1CCN(c2ccccn2)CC1c1ccc(F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25FN4O4/c26-20-6-4-18(5-7-20)23-17-29(24-3-1-2-14-27-24)16-13-19(23)12-15-28-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,14,19,23H,12-13,15-17H2,(H,28,31)
InChIKeyWWHADKFOOXBXDJ-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.92
Rot. Bonds7

About (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate

(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate (PubChem CID 123531411) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate
PubChem CID123531411
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate
SMILESO=C(NCCC1CCN(c2ccccn2)CC1c1ccc(F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25FN4O4/c26-20-6-4-18(5-7-20)23-17-29(24-3-1-2-14-27-24)16-13-19(23)12-15-28-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,14,19,23H,12-13,15-17H2,(H,28,31)
InChIKeyWWHADKFOOXBXDJ-UHFFFAOYSA-N
XLogP4.92
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.92
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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Related Compounds

(2-carbamoyl-1,3-thiazol-4-yl)methyl N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate
CID 67420221
(4-nitrophenyl) N-[2-[1-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 67394652
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
(4-nitrophenyl) (2S)-2-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 176905756
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
[6-[3-(2-fluorophenoxy)pyrrolidin-1-yl]-3-pyridinyl] N-benzylcarbamate
CID 90928713
3-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
3-[3-(4-fluorophenoxy)phenyl]-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621306
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
1-[3-(4-fluorophenoxy)propyl]-4-pyridin-2-yl-1,4-diazepane-2-carboxamide
CID 57036160

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate (CID 123531411) is (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate is O=C(NCCC1CCN(c2ccccn2)CC1c1ccc(F)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate?
The InChIKey is WWHADKFOOXBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-20-6-4-18(5-7-20)23-17-29(24-3-1-2-14-27-24)16-13-19(23)12-15-28-25(31)34-22-10-8-21(9-11-22)30(32)33/h1-11,14,19,23H,12-13,15-17H2,(H,28,31).
What are the key properties of (4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate?
(4-nitrophenyl) N-[2-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate has a molecular weight of 464.50 g/mol, XLogP of 4.92, 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-[3-(4-fluorophenyl)-1-pyridin-2-ylpiperidin-4-yl]ethyl]carbamate is sourced from PubChem (CID 123531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).