(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H29F3N4O4 — CID 118743448

IUPAC(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)20-7-8-23-12-17(10-20)5-4-6-21(11-17)16(22)15-9-19(3)13-18-15;3-2(4,5)1(6)7/h9,13-14H,4-8,10-12H2,1-3H3;(H,6,7)
InChIKeyXHFZFKQEZACJOF-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.02
Rot. Bonds2

About (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid

(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743448) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118743448
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)20-7-8-23-12-17(10-20)5-4-6-21(11-17)16(22)15-9-19(3)13-18-15;3-2(4,5)1(6)7/h9,13-14H,4-8,10-12H2,1-3H3;(H,6,7)
InChIKeyXHFZFKQEZACJOF-UHFFFAOYSA-N
XLogP2.02
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118743448) is (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCOCC2(CCCN(C(=O)c3cn(C)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XHFZFKQEZACJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.C2HF3O2/c1-14(2)20-7-8-23-12-17(10-20)5-4-6-21(11-17)16(22)15-9-19(3)13-18-15;3-2(4,5)1(6)7/h9,13-14H,4-8,10-12H2,1-3H3;(H,6,7).
What are the key properties of (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
(1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.46 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-4-yl)-(11-propan-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).