1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C27H33F3N4O5 — CID 70645010

IUPAC1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O5/c1-2-38-25-19-23(7-8-24(25)34(36)37)39-22-9-13-33(14-10-22)26(35)11-12-31-15-17-32(18-16-31)21-5-3-20(4-6-21)27(28,29)30/h3-8,19,22H,2,9-18H2,1H3
InChIKeyBWJRUTCHFGSRAX-UHFFFAOYSA-N
MW550.58 g/mol
LogP4.59
Rot. Bonds9

About 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 70645010) has the molecular formula C27H33F3N4O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID70645010
Molecular FormulaC27H33F3N4O5
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC Name1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C27H33F3N4O5/c1-2-38-25-19-23(7-8-24(25)34(36)37)39-22-9-13-33(14-10-22)26(35)11-12-31-15-17-32(18-16-31)21-5-3-20(4-6-21)27(28,29)30/h3-8,19,22H,2,9-18H2,1H3
InChIKeyBWJRUTCHFGSRAX-UHFFFAOYSA-N
XLogP4.59
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 70645010) is 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CCOc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is BWJRUTCHFGSRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-2-38-25-19-23(7-8-24(25)34(36)37)39-22-9-13-33(14-10-22)26(35)11-12-31-15-17-32(18-16-31)21-5-3-20(4-6-21)27(28,29)30/h3-8,19,22H,2,9-18H2,1H3.
What are the key properties of 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 550.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70645010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).