3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 177197431

IUPAC3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CCN(C=O)c1ccc(N2CCC3(CC2)CNC3)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-15-11-16(22-9-6-19(7-10-22)12-21-13-19)3-4-17(15)23(14-24)8-5-18(25)20-2;3-2(4,5)1(6)7/h3-4,11,14,21H,5-10,12-13H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyYPRHVXSPVPJQAK-UHFFFAOYSA-N
MW458.48 g/mol
LogP1.92
Rot. Bonds6

About 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid

3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 177197431) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID177197431
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CCN(C=O)c1ccc(N2CCC3(CC2)CNC3)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-15-11-16(22-9-6-19(7-10-22)12-21-13-19)3-4-17(15)23(14-24)8-5-18(25)20-2;3-2(4,5)1(6)7/h3-4,11,14,21H,5-10,12-13H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyYPRHVXSPVPJQAK-UHFFFAOYSA-N
XLogP1.92
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 177197431) is 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid is CNC(=O)CCN(C=O)c1ccc(N2CCC3(CC2)CNC3)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YPRHVXSPVPJQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-15-11-16(22-9-6-19(7-10-22)12-21-13-19)3-4-17(15)23(14-24)8-5-18(25)20-2;3-2(4,5)1(6)7/h3-4,11,14,21H,5-10,12-13H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid?
3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-N-formyl-2-methylanilino]-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 177197431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).