(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine

C15H16F3N5O2 — CID 51872856

IUPAC(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@H](C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2/t12-/m0/s1
InChIKeyJPKUAYKOPZCPEI-LBPRGKRZSA-N
MW355.32 g/mol
LogP3.09
Rot. Bonds4

About (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine

(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine (PubChem CID 51872856) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
PubChem CID51872856
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@H](C(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2/t12-/m0/s1
InChIKeyJPKUAYKOPZCPEI-LBPRGKRZSA-N
XLogP3.09
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine (CID 51872856) is (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine is O=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@H](C(F)(F)F)C3)n2)cc1.
What is the InChIKey of (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
The InChIKey is JPKUAYKOPZCPEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c16-15(17,18)12-2-1-7-21(8-12)10-22-9-19-14(20-22)11-3-5-13(6-4-11)23(24)25/h3-6,9,12H,1-2,7-8,10H2/t12-/m0/s1.
What are the key properties of (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine?
(3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine has a molecular weight of 355.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 51872856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).