(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate

C25H25ClF3NO5 — CID 140542060

IUPAC(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
SMILESO=C(CCN1CC=C(c2ccc(OCCCc3ccc(Cl)cc3)cc2)CC1)OOC(=O)C(F)(F)F
InChIInChI=1S/C25H25ClF3NO5/c26-21-7-3-18(4-8-21)2-1-17-33-22-9-5-19(6-10-22)20-11-14-30(15-12-20)16-13-23(31)34-35-24(32)25(27,28)29/h3-11H,1-2,12-17H2
InChIKeyNMUCHFFZOIUVMA-UHFFFAOYSA-N
MW511.92 g/mol
LogP5.39
Rot. Bonds9

About (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate

(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate (PubChem CID 140542060) has the molecular formula C25H25ClF3NO5 and a molecular weight of 511.92 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
PubChem CID140542060
Molecular FormulaC25H25ClF3NO5
Molecular Weight511.92 g/mol
Exact Mass511.14
IUPAC Name(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate
SMILESO=C(CCN1CC=C(c2ccc(OCCCc3ccc(Cl)cc3)cc2)CC1)OOC(=O)C(F)(F)F
InChIInChI=1S/C25H25ClF3NO5/c26-21-7-3-18(4-8-21)2-1-17-33-22-9-5-19(6-10-22)20-11-14-30(15-12-20)16-13-23(31)34-35-24(32)25(27,28)29/h3-11H,1-2,12-17H2
InChIKeyNMUCHFFZOIUVMA-UHFFFAOYSA-N
XLogP5.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.92
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate (CID 140542060) is (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate is O=C(CCN1CC=C(c2ccc(OCCCc3ccc(Cl)cc3)cc2)CC1)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate?
The InChIKey is NMUCHFFZOIUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO5/c26-21-7-3-18(4-8-21)2-1-17-33-22-9-5-19(6-10-22)20-11-14-30(15-12-20)16-13-23(31)34-35-24(32)25(27,28)29/h3-11H,1-2,12-17H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate?
(2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate has a molecular weight of 511.92 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[4-[4-[3-(4-chlorophenyl)propoxy]phenyl]-3,6-dihydro-2H-pyridin-1-yl]propaneperoxoate is sourced from PubChem (CID 140542060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).