4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6 — CID 118745538

IUPAC4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(C)C2(CCN(Cc3ccc(C)o3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-4-20-12-11-18(3)17(16(20)21)7-9-19(10-8-17)13-15-6-5-14(2)22-15;2*3-2(4,5)1(6)7/h5-6H,4,7-13H2,1-3H3;2*(H,6,7)
InChIKeyNVVDVPRXSCSVDO-UHFFFAOYSA-N
MW533.47 g/mol
LogP2.98
Rot. Bonds3

About 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745538) has the molecular formula C21H29F6N3O6 and a molecular weight of 533.47 g/mol. Its IUPAC name is 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745538
Molecular FormulaC21H29F6N3O6
Molecular Weight533.47 g/mol
Exact Mass533.20
IUPAC Name4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(C)C2(CCN(Cc3ccc(C)o3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-4-20-12-11-18(3)17(16(20)21)7-9-19(10-8-17)13-15-6-5-14(2)22-15;2*3-2(4,5)1(6)7/h5-6H,4,7-13H2,1-3H3;2*(H,6,7)
InChIKeyNVVDVPRXSCSVDO-UHFFFAOYSA-N
XLogP2.98
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
3,7-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845884
7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155847362
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
(5R)-13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360526
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746507
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 55179307
8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155824762
N,N-dimethyl-2-[(5S,9S)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155844888

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 118745538) is 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(C)C2(CCN(Cc3ccc(C)o3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NVVDVPRXSCSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.2C2HF3O2/c1-4-20-12-11-18(3)17(16(20)21)7-9-19(10-8-17)13-15-6-5-14(2)22-15;2*3-2(4,5)1(6)7/h5-6H,4,7-13H2,1-3H3;2*(H,6,7).
What are the key properties of 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).