5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine

C17H17F3N4O3 — CID 174489179

IUPAC5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
SMILESO=[N+]([O-])c1c(OCc2ccc(C(F)(F)F)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)13-6-4-12(5-7-13)10-27-16-14(24(25)26)15(21-11-22-16)23-8-2-1-3-9-23/h4-7,11H,1-3,8-10H2
InChIKeyCVWHRGAAQQINBX-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.97
Rot. Bonds5

About 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine

5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine (PubChem CID 174489179) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine.

Molecular Properties

Compound Name5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
PubChem CID174489179
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine
SMILESO=[N+]([O-])c1c(OCc2ccc(C(F)(F)F)cc2)ncnc1N1CCCCC1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)13-6-4-12(5-7-13)10-27-16-14(24(25)26)15(21-11-22-16)23-8-2-1-3-9-23/h4-7,11H,1-3,8-10H2
InChIKeyCVWHRGAAQQINBX-UHFFFAOYSA-N
XLogP3.97
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.97
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'}

Analyze 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine?
The IUPAC name of 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine (CID 174489179) is 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine.
What is the SMILES notation for 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine?
The canonical SMILES for 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine is O=[N+]([O-])c1c(OCc2ccc(C(F)(F)F)cc2)ncnc1N1CCCCC1.
What is the InChIKey of 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine?
The InChIKey is CVWHRGAAQQINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)13-6-4-12(5-7-13)10-27-16-14(24(25)26)15(21-11-22-16)23-8-2-1-3-9-23/h4-7,11H,1-3,8-10H2.
What are the key properties of 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine?
5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine has a molecular weight of 382.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]pyrimidine is sourced from PubChem (CID 174489179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).