1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene

C31H41ClFN5O2 — CID 156796507

IUPAC1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene
SMILESCCC1CCC(C)CN1c1ccc(Cl)cc1F.Cc1ccc([N+](=O)[O-])cc1.[H]/N=C(/c1ncccc1N)C(C)CC
InChIInChI=1S/C14H19ClFN.C10H15N3.C7H7NO2/c1-3-12-6-4-10(2)9-17(12)14-7-5-11(15)8-13(14)16;1-3-7(2)9(12)10-8(11)5-4-6-13-10;1-6-2-4-7(5-3-6)8(9)10/h5,7-8,10,12H,3-4,6,9H2,1-2H3;4-7,12H,3,11H2,1-2H3;2-5H,1H3/b;12-9+;
InChIKeyGQSFSTKFGSZFCD-MYVJUSBSSA-N
MW570.15 g/mol
LogP8.47
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene

1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene (PubChem CID 156796507) has the molecular formula C31H41ClFN5O2 and a molecular weight of 570.15 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene
PubChem CID156796507
Molecular FormulaC31H41ClFN5O2
Molecular Weight570.15 g/mol
Exact Mass569.29
IUPAC Name1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene
SMILESCCC1CCC(C)CN1c1ccc(Cl)cc1F.Cc1ccc([N+](=O)[O-])cc1.[H]/N=C(/c1ncccc1N)C(C)CC
InChIInChI=1S/C14H19ClFN.C10H15N3.C7H7NO2/c1-3-12-6-4-10(2)9-17(12)14-7-5-11(15)8-13(14)16;1-3-7(2)9(12)10-8(11)5-4-6-13-10;1-6-2-4-7(5-3-6)8(9)10/h5,7-8,10,12H,3-4,6,9H2,1-2H3;4-7,12H,3,11H2,1-2H3;2-5H,1H3/b;12-9+;
InChIKeyGQSFSTKFGSZFCD-MYVJUSBSSA-N
XLogP8.47
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene (CID 156796507) is 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene is CCC1CCC(C)CN1c1ccc(Cl)cc1F.Cc1ccc([N+](=O)[O-])cc1.[H]/N=C(/c1ncccc1N)C(C)CC.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene?
The InChIKey is GQSFSTKFGSZFCD-MYVJUSBSSA-N. The full InChI is InChI=1S/C14H19ClFN.C10H15N3.C7H7NO2/c1-3-12-6-4-10(2)9-17(12)14-7-5-11(15)8-13(14)16;1-3-7(2)9(12)10-8(11)5-4-6-13-10;1-6-2-4-7(5-3-6)8(9)10/h5,7-8,10,12H,3-4,6,9H2,1-2H3;4-7,12H,3,11H2,1-2H3;2-5H,1H3/b;12-9+;.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene?
1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene has a molecular weight of 570.15 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-2-ethyl-5-methylpiperidine;2-(2-methylbutanimidoyl)pyridin-3-amine;1-methyl-4-nitrobenzene is sourced from PubChem (CID 156796507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).