3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine

C19H19ClF3N3O3 — CID 175798839

IUPAC3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
SMILESCC[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3/t13-,14-/m1/s1
InChIKeyPVANEQDJUOVYGU-ZIAGYGMSSA-N
MW429.83 g/mol
LogP5.49
Rot. Bonds5

About 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine

3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine (PubChem CID 175798839) has the molecular formula C19H19ClF3N3O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine.

Molecular Properties

Compound Name3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
PubChem CID175798839
Molecular FormulaC19H19ClF3N3O3
Molecular Weight429.83 g/mol
Exact Mass429.11
IUPAC Name3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine
SMILESCC[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3/t13-,14-/m1/s1
InChIKeyPVANEQDJUOVYGU-ZIAGYGMSSA-N
XLogP5.49
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The IUPAC name of 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine (CID 175798839) is 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine.
What is the SMILES notation for 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The canonical SMILES for 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine is CC[C@@H]1C[C@H](Oc2ccc(Cl)cc2C(F)(F)F)CCN1c1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
The InChIKey is PVANEQDJUOVYGU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3/c1-2-13-11-14(29-17-6-5-12(20)10-15(17)19(21,22)23)7-9-25(13)16-4-3-8-24-18(16)26(27)28/h3-6,8,10,13-14H,2,7,9,11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine?
3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine has a molecular weight of 429.83 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R)-4-[4-chloro-2-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-2-nitropyridine is sourced from PubChem (CID 175798839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).