4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine

C21H25F2N3O3 — CID 175245185

IUPAC4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine
SMILESCCCC1CCN(CCc2nccc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-15-7-11-25(12-8-15)13-9-18-21(26(27)28)20(6-10-24-18)29-19-5-4-16(22)14-17(19)23/h4-6,10,14-15H,2-3,7-9,11-13H2,1H3
InChIKeyPPHNJVQEXGAVRL-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.11
Rot. Bonds8

About 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine

4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine (PubChem CID 175245185) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine
PubChem CID175245185
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine
SMILESCCCC1CCN(CCc2nccc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F2N3O3/c1-2-3-15-7-11-25(12-8-15)13-9-18-21(26(27)28)20(6-10-24-18)29-19-5-4-16(22)14-17(19)23/h4-6,10,14-15H,2-3,7-9,11-13H2,1H3
InChIKeyPPHNJVQEXGAVRL-UHFFFAOYSA-N
XLogP5.11
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.11
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'}

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Related Compounds

2,4-difluoro-1-(1,1,2,2-tetrafluoroethoxy)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 162134609
4-(2,4-difluorophenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine;ethyl 1-[6-[[3-(difluoromethoxy)phenyl]methoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 87802074
5-bromo-1-(2,4-difluorophenoxy)-3-fluoro-2-nitrobenzene
CID 167433375
1-[(4-butylcyclohexyl)methoxy]-2,4-difluorobenzene
CID 67806514
4-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
2-nitro-4-(4-propylpiperidin-1-yl)pyrimidine
CID 123612621
5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
CID 66016157
1-[2-(2,4-difluorophenoxy)ethyl]piperidin-4-ol
CID 39358873
1-(cyclopropylmethyl)-7-[(2,4-difluorophenoxy)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine;hydrochloride
CID 11530976
4-(2-fluoro-4-nitrophenoxy)-1-methylpyrazolo[3,4-b]pyridine
CID 68515325
2,4-difluoro-1-(4-propylcyclohexyl)benzene
CID 20677019
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine?
The IUPAC name of 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine (CID 175245185) is 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine?
The canonical SMILES for 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine is CCCC1CCN(CCc2nccc(Oc3ccc(F)cc3F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine?
The InChIKey is PPHNJVQEXGAVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-2-3-15-7-11-25(12-8-15)13-9-18-21(26(27)28)20(6-10-24-18)29-19-5-4-16(22)14-17(19)23/h4-6,10,14-15H,2-3,7-9,11-13H2,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine?
4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine has a molecular weight of 405.45 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-3-nitro-2-[2-(4-propylpiperidin-1-yl)ethyl]pyridine is sourced from PubChem (CID 175245185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).