N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide

C18H30F3N3O3 — CID 166236609

IUPACN-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
SMILESCOC1CC(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)C12CCC2
InChIInChI=1S/C18H30F3N3O3/c1-26-15-12-14(17(15)4-2-5-17)22-16(25)24-9-7-23(8-10-24)6-3-11-27-13-18(19,20)21/h14-15H,2-13H2,1H3,(H,22,25)
InChIKeyAPPITSNBEMEWDI-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.24
Rot. Bonds7

About N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide

N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide (PubChem CID 166236609) has the molecular formula C18H30F3N3O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
PubChem CID166236609
Molecular FormulaC18H30F3N3O3
Molecular Weight393.45 g/mol
Exact Mass393.22
IUPAC NameN-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
SMILESCOC1CC(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)C12CCC2
InChIInChI=1S/C18H30F3N3O3/c1-26-15-12-14(17(15)4-2-5-17)22-16(25)24-9-7-23(8-10-24)6-3-11-27-13-18(19,20)21/h14-15H,2-13H2,1H3,(H,22,25)
InChIKeyAPPITSNBEMEWDI-UHFFFAOYSA-N
XLogP2.24
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide 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 N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide (CID 166236609) is N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide is COC1CC(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)C12CCC2.
What is the InChIKey of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The InChIKey is APPITSNBEMEWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N3O3/c1-26-15-12-14(17(15)4-2-5-17)22-16(25)24-9-7-23(8-10-24)6-3-11-27-13-18(19,20)21/h14-15H,2-13H2,1H3,(H,22,25).
What are the key properties of N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyspiro[3.3]heptan-1-yl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 166236609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).