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

C17H18F3N5O2 — CID 133448776

IUPAC4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-9-13(25(26)27)3-4-15(14)23-7-5-11(6-8-23)16-22-21-10-24(16)12-1-2-12/h3-4,9-12H,1-2,5-8H2
InChIKeyGOFOQTGSMWZIPA-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.92
Rot. Bonds4

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

4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine (PubChem CID 133448776) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
PubChem CID133448776
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)14-9-13(25(26)27)3-4-15(14)23-7-5-11(6-8-23)16-22-21-10-24(16)12-1-2-12/h3-4,9-12H,1-2,5-8H2
InChIKeyGOFOQTGSMWZIPA-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133448637
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
CID 133275718

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine (CID 133448776) is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine is O=[N+]([O-])c1ccc(N2CCC(c3nncn3C3CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine?
The InChIKey is GOFOQTGSMWZIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)14-9-13(25(26)27)3-4-15(14)23-7-5-11(6-8-23)16-22-21-10-24(16)12-1-2-12/h3-4,9-12H,1-2,5-8H2.
What are the key properties of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine?
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(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 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 133448776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).