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

C54H61F3N6O7 — CID 160518629

IUPAC4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(NC(C)=O)cc32)cc1
InChIInChI=1S/C28H30F3N3O4.C26H31N3O3/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;1-4-29(5-2)25(31)20-8-6-19(7-9-20)23-17-26(12-14-27-15-13-26)32-24-11-10-21(16-22(23)24)28-18(3)30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);6-11,16-17,27H,4-5,12-15H2,1-3H3,(H,28,30)
InChIKeyQTZFCQZGGGZPGY-UHFFFAOYSA-N
MW963.11 g/mol
LogP8.95
Rot. Bonds10

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

4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (PubChem CID 160518629) has the molecular formula C54H61F3N6O7 and a molecular weight of 963.11 g/mol. Its IUPAC name is 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
PubChem CID160518629
Molecular FormulaC54H61F3N6O7
Molecular Weight963.11 g/mol
Exact Mass962.46
IUPAC Name4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(NC(C)=O)cc32)cc1
InChIInChI=1S/C28H30F3N3O4.C26H31N3O3/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;1-4-29(5-2)25(31)20-8-6-19(7-9-20)23-17-26(12-14-27-15-13-26)32-24-11-10-21(16-22(23)24)28-18(3)30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);6-11,16-17,27H,4-5,12-15H2,1-3H3,(H,28,30)
InChIKeyQTZFCQZGGGZPGY-UHFFFAOYSA-N
XLogP8.95
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.11
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (CID 160518629) is 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)(F)F)CC3)Oc3ccc(NC(C)=O)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(NC(C)=O)cc32)cc1.
What is the InChIKey of 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The InChIKey is QTZFCQZGGGZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4.C26H31N3O3/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;1-4-29(5-2)25(31)20-8-6-19(7-9-20)23-17-26(12-14-27-15-13-26)32-24-11-10-21(16-22(23)24)28-18(3)30/h6-11,16-17H,4-5,12-15H2,1-3H3,(H,32,35);6-11,16-17,27H,4-5,12-15H2,1-3H3,(H,28,30).
What are the key properties of 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide has a molecular weight of 963.11 g/mol, XLogP of 8.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetamidospiro[chromene-2,4'-piperidine]-4-yl)-N,N-diethylbenzamide;4-[6-acetamido-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 160518629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).