N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C23H32F6N4O3 — CID 126509225

IUPACN-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H32F6N4O3/c1-2-20(34)33(19-5-3-4-18(30-19)23(27,28)29)16-21(6-13-35-14-7-21)32-10-8-31(9-11-32)12-15-36-17-22(24,25)26/h3-5H,2,6-17H2,1H3
InChIKeySYHLJLZHXZVWRS-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.59
Rot. Bonds9

About N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126509225) has the molecular formula C23H32F6N4O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126509225
Molecular FormulaC23H32F6N4O3
Molecular Weight526.52 g/mol
Exact Mass526.24
IUPAC NameN-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H32F6N4O3/c1-2-20(34)33(19-5-3-4-18(30-19)23(27,28)29)16-21(6-13-35-14-7-21)32-10-8-31(9-11-32)12-15-36-17-22(24,25)26/h3-5H,2,6-17H2,1H3
InChIKeySYHLJLZHXZVWRS-UHFFFAOYSA-N
XLogP3.59
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126509225) is N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(CCOCC(F)(F)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is SYHLJLZHXZVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F6N4O3/c1-2-20(34)33(19-5-3-4-18(30-19)23(27,28)29)16-21(6-13-35-14-7-21)32-10-8-31(9-11-32)12-15-36-17-22(24,25)26/h3-5H,2,6-17H2,1H3.
What are the key properties of N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 526.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126509225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).