1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H26F4N2O3 — CID 118742285

IUPAC1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccccc3F)C2)N1CC1CC1
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-5-2-1-4-16(17)13-21-11-3-9-19(14-21)10-8-18(23)22(19)12-15-6-7-15;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-14H2;(H,6,7)
InChIKeyCPLVUURVEORRAF-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.83
Rot. Bonds4

About 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742285) has the molecular formula C21H26F4N2O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742285
Molecular FormulaC21H26F4N2O3
Molecular Weight430.44 g/mol
Exact Mass430.19
IUPAC Name1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccccc3F)C2)N1CC1CC1
InChIInChI=1S/C19H25FN2O.C2HF3O2/c20-17-5-2-1-4-16(17)13-21-11-3-9-19(14-21)10-8-18(23)22(19)12-15-6-7-15;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-14H2;(H,6,7)
InChIKeyCPLVUURVEORRAF-UHFFFAOYSA-N
XLogP3.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
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-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742285) is 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccccc3F)C2)N1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CPLVUURVEORRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O.C2HF3O2/c20-17-5-2-1-4-16(17)13-21-11-3-9-19(14-21)10-8-18(23)22(19)12-15-6-7-15;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-14H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-[(2-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).