5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine

C17H16F3N3O2 — CID 67435710

IUPAC5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-3-1-2-13(10-14)12-6-8-22(9-7-12)16-5-4-15(11-21-16)23(24)25/h1-5,10-12H,6-9H2
InChIKeyPTTYGIWPBPJHAM-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.39
Rot. Bonds3

About 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine

5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine (PubChem CID 67435710) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine
PubChem CID67435710
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-3-1-2-13(10-14)12-6-8-22(9-7-12)16-5-4-15(11-21-16)23(24)25/h1-5,10-12H,6-9H2
InChIKeyPTTYGIWPBPJHAM-UHFFFAOYSA-N
XLogP4.39
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-Nitro-2-piperidinopyridine
CID 97158
2-Benzylamino-5-nitropyridine
CID 261542
1-[4-(3-Nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 10382361
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
2-[4-[3-(3-Chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87550873
N,N-dimethyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine
CID 2727273
[1-(3-Nitro-2-pyridyl)-4-piperidyl](phenyl)methanone
CID 2740757
(2,4-Difluorophenyl)[1-(5-nitropyridin-2-yl)piperidin-4-yl]methanone
CID 2741548
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine?
The IUPAC name of 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine (CID 67435710) is 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine.
What is the SMILES notation for 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine?
The canonical SMILES for 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine is O=[N+]([O-])c1ccc(N2CCC(c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine?
The InChIKey is PTTYGIWPBPJHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)14-3-1-2-13(10-14)12-6-8-22(9-7-12)16-5-4-15(11-21-16)23(24)25/h1-5,10-12H,6-9H2.
What are the key properties of 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine?
5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine has a molecular weight of 351.33 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine is sourced from PubChem (CID 67435710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).