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

C25H39F3N4O3 — CID 126509702

IUPACN-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOCC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H39F3N4O3/c1-4-23(33)32(22-7-5-6-21(29-22)25(26,27)28)19-24(8-15-34-16-9-24)31-12-10-30(11-13-31)14-17-35-18-20(2)3/h5-7,20H,4,8-19H2,1-3H3
InChIKeyZDZZHGWPDPCPMZ-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.68
Rot. Bonds10

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

N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126509702) has the molecular formula C25H39F3N4O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126509702
Molecular FormulaC25H39F3N4O3
Molecular Weight500.61 g/mol
Exact Mass500.30
IUPAC NameN-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(CCOCC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C25H39F3N4O3/c1-4-23(33)32(22-7-5-6-21(29-22)25(26,27)28)19-24(8-15-34-16-9-24)31-12-10-30(11-13-31)14-17-35-18-20(2)3/h5-7,20H,4,8-19H2,1-3H3
InChIKeyZDZZHGWPDPCPMZ-UHFFFAOYSA-N
XLogP3.68
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.68
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-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126509702) is N-[[4-[4-[2-(2-methylpropoxy)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-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(CCOCC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is ZDZZHGWPDPCPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N4O3/c1-4-23(33)32(22-7-5-6-21(29-22)25(26,27)28)19-24(8-15-34-16-9-24)31-12-10-30(11-13-31)14-17-35-18-20(2)3/h5-7,20H,4,8-19H2,1-3H3.
What are the key properties of N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 500.61 g/mol, XLogP of 3.68, 10 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-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126509702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).