3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one

C26H33F2N5O3 — CID 88872776

IUPAC3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1N=O
InChIInChI=1S/C26H33F2N5O3/c1-2-36-25-18-21(4-5-23(25)30-35)29-20-7-11-33(12-8-20)26(34)9-10-31-13-15-32(16-14-31)24-6-3-19(27)17-22(24)28/h3-6,17-18,20,29H,2,7-16H2,1H3
InChIKeyZHMSFIURSPFVDI-UHFFFAOYSA-N
MW501.58 g/mol
LogP4.38
Rot. Bonds9

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one (PubChem CID 88872776) has the molecular formula C26H33F2N5O3 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
PubChem CID88872776
Molecular FormulaC26H33F2N5O3
Molecular Weight501.58 g/mol
Exact Mass501.26
IUPAC Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1N=O
InChIInChI=1S/C26H33F2N5O3/c1-2-36-25-18-21(4-5-23(25)30-35)29-20-7-11-33(12-8-20)26(34)9-10-31-13-15-32(16-14-31)24-6-3-19(27)17-22(24)28/h3-6,17-18,20,29H,2,7-16H2,1H3
InChIKeyZHMSFIURSPFVDI-UHFFFAOYSA-N
XLogP4.38
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one (CID 88872776) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1N=O.
What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?
The InChIKey is ZHMSFIURSPFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3/c1-2-36-25-18-21(4-5-23(25)30-35)29-20-7-11-33(12-8-20)26(34)9-10-31-13-15-32(16-14-31)24-6-3-19(27)17-22(24)28/h3-6,17-18,20,29H,2,7-16H2,1H3.
What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one?
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one has a molecular weight of 501.58 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrosoanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 88872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).