4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide

C26H34F3N5O2 — CID 137371420

IUPAC4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
SMILESO=C(CCCC1(N2CCN(CCc3ccncc3)CC2)CCOCC1)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)22-3-1-4-23(31-22)32-24(35)5-2-9-25(10-19-36-20-11-25)34-17-15-33(16-18-34)14-8-21-6-12-30-13-7-21/h1,3-4,6-7,12-13H,2,5,8-11,14-20H2,(H,31,32,35)
InChIKeyZDPPULYLGFMRKZ-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.01
Rot. Bonds9

About 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide

4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide (PubChem CID 137371420) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide.

Molecular Properties

Compound Name4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
PubChem CID137371420
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide
SMILESO=C(CCCC1(N2CCN(CCc3ccncc3)CC2)CCOCC1)Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)22-3-1-4-23(31-22)32-24(35)5-2-9-25(10-19-36-20-11-25)34-17-15-33(16-18-34)14-8-21-6-12-30-13-7-21/h1,3-4,6-7,12-13H,2,5,8-11,14-20H2,(H,31,32,35)
InChIKeyZDPPULYLGFMRKZ-UHFFFAOYSA-N
XLogP4.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The IUPAC name of 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide (CID 137371420) is 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide.
What is the SMILES notation for 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The canonical SMILES for 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide is O=C(CCCC1(N2CCN(CCc3ccncc3)CC2)CCOCC1)Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
The InChIKey is ZDPPULYLGFMRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c27-26(28,29)22-3-1-4-23(31-22)32-24(35)5-2-9-25(10-19-36-20-11-25)34-17-15-33(16-18-34)14-8-21-6-12-30-13-7-21/h1,3-4,6-7,12-13H,2,5,8-11,14-20H2,(H,31,32,35).
What are the key properties of 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide?
4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide has a molecular weight of 505.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]oxan-4-yl]-N-[6-(trifluoromethyl)-2-pyridinyl]butanamide is sourced from PubChem (CID 137371420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).