4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane

C29H33F3IN3O4 — CID 143029963

IUPAC4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CI
InChIInChI=1S/C28H30F3N3O4.CH3I/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35;1-2/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);1H3
InChIKeyFNMZJZSXJMUZTE-UHFFFAOYSA-N
MW671.50 g/mol
LogP5.93
Rot. Bonds5

About 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane

4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane (PubChem CID 143029963) has the molecular formula C29H33F3IN3O4 and a molecular weight of 671.50 g/mol. Its IUPAC name is 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane.

Molecular Properties

Compound Name4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane
PubChem CID143029963
Molecular FormulaC29H33F3IN3O4
Molecular Weight671.50 g/mol
Exact Mass671.15
IUPAC Name4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CI
InChIInChI=1S/C28H30F3N3O4.CH3I/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35;1-2/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);1H3
InChIKeyFNMZJZSXJMUZTE-UHFFFAOYSA-N
XLogP5.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane?
The IUPAC name of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane (CID 143029963) is 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane.
What is the SMILES notation for 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane?
The canonical SMILES for 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CI.
What is the InChIKey of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane?
The InChIKey is FNMZJZSXJMUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4.CH3I/c1-4-33(5-2)25(36)20-8-6-19(7-9-20)23-17-27(12-14-34(15-13-27)26(37)28(29,30)31)38-24-11-10-21(16-22(23)24)32-18(3)35;1-2/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);1H3.
What are the key properties of 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane?
4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane has a molecular weight of 671.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide;iodomethane is sourced from PubChem (CID 143029963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).