N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide

C18H26F3N3O2 — CID 51126440

IUPACN-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)c1
InChIInChI=1S/C18H26F3N3O2/c1-14-10-15(2)12-16(11-14)22-17(25)24-7-5-23(6-8-24)4-3-9-26-13-18(19,20)21/h10-12H,3-9,13H2,1-2H3,(H,22,25)
InChIKeyBGDIHZYSLVUFFW-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.42
Rot. Bonds6

About N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide

N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide (PubChem CID 51126440) has the molecular formula C18H26F3N3O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
PubChem CID51126440
Molecular FormulaC18H26F3N3O2
Molecular Weight373.42 g/mol
Exact Mass373.20
IUPAC NameN-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)c1
InChIInChI=1S/C18H26F3N3O2/c1-14-10-15(2)12-16(11-14)22-17(25)24-7-5-23(6-8-24)4-3-9-26-13-18(19,20)21/h10-12H,3-9,13H2,1-2H3,(H,22,25)
InChIKeyBGDIHZYSLVUFFW-UHFFFAOYSA-N
XLogP3.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide (CID 51126440) is N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(CCCOCC(F)(F)F)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
The InChIKey is BGDIHZYSLVUFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2/c1-14-10-15(2)12-16(11-14)22-17(25)24-7-5-23(6-8-24)4-3-9-26-13-18(19,20)21/h10-12H,3-9,13H2,1-2H3,(H,22,25).
What are the key properties of N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide?
N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxamide is sourced from PubChem (CID 51126440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).