4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide

C26H29F2N3O3 — CID 59674466

IUPAC4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)F)CC3)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C26H29F2N3O3/c1-3-30(4-2)24(32)18-7-5-17(6-8-18)21-16-26(34-22-10-9-19(29)15-20(21)22)11-13-31(14-12-26)25(33)23(27)28/h5-10,15-16,23H,3-4,11-14,29H2,1-2H3
InChIKeyDQXIJILACRIRSP-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.20
Rot. Bonds5

About 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide

4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (PubChem CID 59674466) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
PubChem CID59674466
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)F)CC3)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C26H29F2N3O3/c1-3-30(4-2)24(32)18-7-5-17(6-8-18)21-16-26(34-22-10-9-19(29)15-20(21)22)11-13-31(14-12-26)25(33)23(27)28/h5-10,15-16,23H,3-4,11-14,29H2,1-2H3
InChIKeyDQXIJILACRIRSP-UHFFFAOYSA-N
XLogP4.20
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The IUPAC name of 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide (CID 59674466) is 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)C(F)F)CC3)Oc3ccc(N)cc32)cc1.
What is the InChIKey of 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
The InChIKey is DQXIJILACRIRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-3-30(4-2)24(32)18-7-5-17(6-8-18)21-16-26(34-22-10-9-19(29)15-20(21)22)11-13-31(14-12-26)25(33)23(27)28/h5-10,15-16,23H,3-4,11-14,29H2,1-2H3.
What are the key properties of 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide?
4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide has a molecular weight of 469.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-1'-(2,2-difluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 59674466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).