cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid

C19H22F4N2O3 — CID 118742323

IUPACcyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-15-5-1-13(2-6-15)11-20-10-8-17(20)7-9-19(12-17)16(21)14-3-4-14;3-2(4,5)1(6)7/h1-2,5-6,14H,3-4,7-12H2;(H,6,7)
InChIKeyVEVKUNWVCWSRJH-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.05
Rot. Bonds3

About cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742323) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118742323
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Namecyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-15-5-1-13(2-6-15)11-20-10-8-17(20)7-9-19(12-17)16(21)14-3-4-14;3-2(4,5)1(6)7/h1-2,5-6,14H,3-4,7-12H2;(H,6,7)
InChIKeyVEVKUNWVCWSRJH-UHFFFAOYSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 118742323) is cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCC2(CCN2Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VEVKUNWVCWSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O.C2HF3O2/c18-15-5-1-13(2-6-15)11-20-10-8-17(20)7-9-19(12-17)16(21)14-3-4-14;3-2(4,5)1(6)7/h1-2,5-6,14H,3-4,7-12H2;(H,6,7).
What are the key properties of cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-[(4-fluorophenyl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).