N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine

C16H25F3N4O — CID 56780301

IUPACN,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine
SMILESCN(C)Cc1ccc(N2CCN(CCOCC(F)(F)F)CC2)nc1
InChIInChI=1S/C16H25F3N4O/c1-21(2)12-14-3-4-15(20-11-14)23-7-5-22(6-8-23)9-10-24-13-16(17,18)19/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyNGWQYTXRHXIPCY-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.84
Rot. Bonds7

About N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine

N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine (PubChem CID 56780301) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine
PubChem CID56780301
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC NameN,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine
SMILESCN(C)Cc1ccc(N2CCN(CCOCC(F)(F)F)CC2)nc1
InChIInChI=1S/C16H25F3N4O/c1-21(2)12-14-3-4-15(20-11-14)23-7-5-22(6-8-23)9-10-24-13-16(17,18)19/h3-4,11H,5-10,12-13H2,1-2H3
InChIKeyNGWQYTXRHXIPCY-UHFFFAOYSA-N
XLogP1.84
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine (CID 56780301) is N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine is CN(C)Cc1ccc(N2CCN(CCOCC(F)(F)F)CC2)nc1.
What is the InChIKey of N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine?
The InChIKey is NGWQYTXRHXIPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-21(2)12-14-3-4-15(20-11-14)23-7-5-22(6-8-23)9-10-24-13-16(17,18)19/h3-4,11H,5-10,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine?
N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine has a molecular weight of 346.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]methanamine is sourced from PubChem (CID 56780301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).