3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine

C17H18F3N5O2 — CID 133422966

IUPAC3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(c2nncn2C2CC2)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)12-3-6-14(15(8-12)25(26)27)23-7-1-2-11(9-23)16-22-21-10-24(16)13-4-5-13/h3,6,8,10-11,13H,1-2,4-5,7,9H2
InChIKeyQGSHYYVJUBDKEY-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.92
Rot. Bonds4

About 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine

3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 133422966) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID133422966
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(c2nncn2C2CC2)C1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)12-3-6-14(15(8-12)25(26)27)23-7-1-2-11(9-23)16-22-21-10-24(16)13-4-5-13/h3,6,8,10-11,13H,1-2,4-5,7,9H2
InChIKeyQGSHYYVJUBDKEY-UHFFFAOYSA-N
XLogP3.92
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
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

4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
3-[1-(4-bromo-2-nitrophenyl)piperidin-3-yl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 55456964
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]methanone
CID 97076675
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
CID 133448776
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (CID 133422966) is 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(c2nncn2C2CC2)C1.
What is the InChIKey of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is QGSHYYVJUBDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)12-3-6-14(15(8-12)25(26)27)23-7-1-2-11(9-23)16-22-21-10-24(16)13-4-5-13/h3,6,8,10-11,13H,1-2,4-5,7,9H2.
What are the key properties of 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 381.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 133422966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).