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

C27H35F3N4O2 — CID 126509586

IUPACN-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O2/c1-3-25(35)34(24-11-7-10-23(31-24)27(28,29)30)20-26(12-18-36-19-13-26)33-16-14-32(15-17-33)21(2)22-8-5-4-6-9-22/h4-11,21H,3,12-20H2,1-2H3
InChIKeyADQJTHBSZROYBX-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.77
Rot. Bonds7

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

N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 126509586) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID126509586
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC NameN-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H35F3N4O2/c1-3-25(35)34(24-11-7-10-23(31-24)27(28,29)30)20-26(12-18-36-19-13-26)33-16-14-32(15-17-33)21(2)22-8-5-4-6-9-22/h4-11,21H,3,12-20H2,1-2H3
InChIKeyADQJTHBSZROYBX-UHFFFAOYSA-N
XLogP4.77
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide 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-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 126509586) is N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is ADQJTHBSZROYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-3-25(35)34(24-11-7-10-23(31-24)27(28,29)30)20-26(12-18-36-19-13-26)33-16-14-32(15-17-33)21(2)22-8-5-4-6-9-22/h4-11,21H,3,12-20H2,1-2H3.
What are the key properties of N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?
N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 504.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(1-phenylethyl)piperazin-1-yl]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 126509586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).