1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C20H26F4N2O3 — CID 118742436

IUPAC1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c1-2-21-17(22)8-10-18(21)9-3-12-20(13-11-18)14-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyACDURVKVXZKUQV-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.83
Rot. Bonds3

About 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742436) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742436
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CCC12CCCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.C2HF3O2/c1-2-21-17(22)8-10-18(21)9-3-12-20(13-11-18)14-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;(H,6,7)
InChIKeyACDURVKVXZKUQV-UHFFFAOYSA-N
XLogP3.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742436) is 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)CCC12CCCN(Cc1ccc(F)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ACDURVKVXZKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2HF3O2/c1-2-21-17(22)8-10-18(21)9-3-12-20(13-11-18)14-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7H,2-3,8-14H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).