1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one

C18H15F3N2O4 — CID 58007768

IUPAC1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc([N+](=O)[O-])cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)27-14-7-4-12(5-8-14)15-11-13(23(25)26)6-9-16(15)22-10-2-1-3-17(22)24/h4-9,11H,1-3,10H2
InChIKeyUXOUBFBMEOVDNZ-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.68
Rot. Bonds4

About 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one

1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one (PubChem CID 58007768) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one
PubChem CID58007768
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc([N+](=O)[O-])cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)27-14-7-4-12(5-8-14)15-11-13(23(25)26)6-9-16(15)22-10-2-1-3-17(22)24/h4-9,11H,1-3,10H2
InChIKeyUXOUBFBMEOVDNZ-UHFFFAOYSA-N
XLogP4.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.68
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'}

Analyze 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one 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 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one (CID 58007768) is 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one is O=C1CCCCN1c1ccc([N+](=O)[O-])cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one?
The InChIKey is UXOUBFBMEOVDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)27-14-7-4-12(5-8-14)15-11-13(23(25)26)6-9-16(15)22-10-2-1-3-17(22)24/h4-9,11H,1-3,10H2.
What are the key properties of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one?
1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one has a molecular weight of 380.32 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-2-one is sourced from PubChem (CID 58007768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).